Showing metabocard for Isobutylamine (MMDBc0030360)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-18 00:05:14 UTC
Update Date2024-09-29 12:51:26 UTC
Metabolite IDMMDBc0030360
Metabolite Identification
Common NameIsobutylamine
DescriptionIsobutylamine is a member of the chemical class known as Alkylamines. These are organic compounds containing an alkylamine group.
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007f46e48fc0f0>


  Mrv1652303202019002D          

  5  4  0  0  0  0            999 V2000
    2.0625   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  4  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  3  1  0  0  0  0
M  END
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3D MOL for #<Metabolite:0x00007f46e48fc0f0>

HMDB0034198
     RDKit          3D
2-Methyl-1-propylamine
 16 15  0  0  0  0  0  0  0  0999 V2000
   -1.3438    0.9789    0.5735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3460    0.2229   -0.2554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7976   -1.1592   -0.6189 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9764    0.2284    0.4819 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9406   -0.5042   -0.3231 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3743    0.7752    0.2630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1936    0.8248    1.6612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1731    2.0833    0.4106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2170    0.7983   -1.1960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5308   -1.5830    0.0978 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0670   -1.8506   -0.6744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2822   -1.1784   -1.6234 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8854   -0.2096    1.4924 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3059    1.2872    0.5278 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7548   -0.8342    0.2572 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3283    0.1202   -1.0745 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  1  6  1  0
  1  7  1  0
  1  8  1  0
  2  9  1  0
  3 10  1  0
  3 11  1  0
  3 12  1  0
  4 13  1  0
  4 14  1  0
  5 15  1  0
  5 16  1  0
M  END
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3D SDF for #<Metabolite:0x00007f46e48fc0f0>


  Mrv1652303202019002D          

  5  4  0  0  0  0            999 V2000
    2.0625   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  4  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  3  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0030360

> <DATABASE_NAME>
MIME

> <SMILES>
CC(C)CN

> <INCHI_IDENTIFIER>
InChI=1S/C4H11N/c1-4(2)3-5/h4H,3,5H2,1-2H3

> <INCHI_KEY>
KDSNLYIMUZNERS-UHFFFAOYSA-N

> <FORMULA>
C4H11N

> <MOLECULAR_WEIGHT>
73.1368

> <EXACT_MASS>
73.089149357

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
9.51273893369577

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-methylpropan-1-amine

> <ALOGPS_LOGP>
0.54

> <JCHEM_LOGP>
0.6188443106666669

> <ALOGPS_LOGS>
0.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.236564448635933

> <JCHEM_POLAR_SURFACE_AREA>
26.02

> <JCHEM_REFRACTIVITY>
23.663

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.55e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
isobutylamine

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for #<Metabolite:0x00007f46e48fc0f0>

HMDB0034198
     RDKit          3D
2-Methyl-1-propylamine
 16 15  0  0  0  0  0  0  0  0999 V2000
   -1.3438    0.9789    0.5735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3460    0.2229   -0.2554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7976   -1.1592   -0.6189 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9764    0.2284    0.4819 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9406   -0.5042   -0.3231 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3743    0.7752    0.2630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1936    0.8248    1.6612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1731    2.0833    0.4106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2170    0.7983   -1.1960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5308   -1.5830    0.0978 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0670   -1.8506   -0.6744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2822   -1.1784   -1.6234 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8854   -0.2096    1.4924 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3059    1.2872    0.5278 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7548   -0.8342    0.2572 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3283    0.1202   -1.0745 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  1  6  1  0
  1  7  1  0
  1  8  1  0
  2  9  1  0
  3 10  1  0
  3 11  1  0
  3 12  1  0
  4 13  1  0
  4 14  1  0
  5 15  1  0
  5 16  1  0
M  END
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PDB for #<Metabolite:0x00007f46e48fc0f0>

HEADER    PROTEIN                                 20-MAR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-MAR-20         0                                  
HETATM    1  C   UNK     0       3.850  -1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.540  -2.667   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.310  -1.334   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
CONECT    1    4                                                            
CONECT    2    4                                                            
CONECT    3    4    5                                                       
CONECT    4    1    2    3                                                  
CONECT    5    3                                                            
MASTER        0    0    0    0    0    0    0    0    5    0    8    0
END
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3D PDB for #<Metabolite:0x00007f46e48fc0f0>

COMPND    HMDB0034198
HETATM    1  C1  UNL     1      -1.344   0.979   0.574  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.346   0.223  -0.255  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.798  -1.159  -0.619  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.976   0.228   0.482  1.00  0.00           C  
HETATM    5  N1  UNL     1       1.941  -0.504  -0.323  1.00  0.00           N  
HETATM    6  H1  UNL     1      -2.374   0.775   0.263  1.00  0.00           H  
HETATM    7  H2  UNL     1      -1.194   0.825   1.661  1.00  0.00           H  
HETATM    8  H3  UNL     1      -1.173   2.083   0.411  1.00  0.00           H  
HETATM    9  H4  UNL     1      -0.217   0.798  -1.196  1.00  0.00           H  
HETATM   10  H5  UNL     1      -1.531  -1.583   0.098  1.00  0.00           H  
HETATM   11  H6  UNL     1       0.067  -1.851  -0.674  1.00  0.00           H  
HETATM   12  H7  UNL     1      -1.282  -1.178  -1.623  1.00  0.00           H  
HETATM   13  H8  UNL     1       0.885  -0.210   1.492  1.00  0.00           H  
HETATM   14  H9  UNL     1       1.306   1.287   0.528  1.00  0.00           H  
HETATM   15  H10 UNL     1       2.755  -0.834   0.257  1.00  0.00           H  
HETATM   16  H11 UNL     1       2.328   0.120  -1.074  1.00  0.00           H  
CONECT    1    2    6    7    8
CONECT    2    3    4    9
CONECT    3   10   11   12
CONECT    4    5   13   14
CONECT    5   15   16
END
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SMILES for #<Metabolite:0x00007f46e48fc0f0>

CC(C)CN
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INCHI for #<Metabolite:0x00007f46e48fc0f0>

InChI=1S/C4H11N/c1-4(2)3-5/h4H,3,5H2,1-2H3
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Synonyms
ValueSource
1-Amino-2-methylpropaneChEBI
2-Methyl-1-aminopropaneChEBI
2-Methyl-1-propanamineChEBI
2-MethylpropylamineChEBI
3-Methyl-2-propylamineChEBI
I-butylamineChEBI
IBAChEBI
Iso-butylamineChEBI
Iso-C4H9NH2ChEBI
IsobutylamineChEBI
MonoisobutylamineChEBI
ValamineChEBI
2-Methylpropan-1-amineKegg
2-Methyl-1-propanamine, 9ciHMDB
2-MethylpropanamineHMDB
Isobutylamine, 8ciHMDB
Valamine?HMDB
Isobutylamine hydrochlorideMeSH, HMDB
Molecular FormulaC4H11N
Average Mass73.1368
Monoisotopic Mass73.089149357
IUPAC Name2-methylpropan-1-amine
Traditional Nameisobutylamine
CAS Registry Number78-81-9
SMILES
CC(C)CN
InChI Identifier
InChI=1S/C4H11N/c1-4(2)3-5/h4H,3,5H2,1-2H3
InChI KeyKDSNLYIMUZNERS-UHFFFAOYSA-N