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Showing metabocard for sec-Butylamine (HMDB0032179)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:48:19 UTC
Update Date2023-02-21 17:21:43 UTC
HMDB IDHMDB0032179
Secondary Accession Numbers
  • HMDB32179
Metabolite Identification
Common Namesec-Butylamine
Descriptionsec-Butylamine, also known as 2-AB or 2-aminobutane, belongs to the class of organic compounds known as monoalkylamines. These are organic compounds containing an primary aliphatic amine group. Based on a literature review a significant number of articles have been published on sec-Butylamine.
Structure
Data?1677000103
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0032179 (sec-Butylamine)

  Mrv0541 02241221342D          

  5  4  0  0  0  0            999 V2000
   -3.5357    3.5357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8212    3.9482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1068    3.5357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3923    3.9482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8212    4.7732    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  2  5  1  0  0  0  0
M  END
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3D MOL for HMDB0032179 (sec-Butylamine)

HMDB0032179
     RDKit          3D
sec-Butylamine
 16 15  0  0  0  0  0  0  0  0999 V2000
    1.8544    0.2587   -0.0769 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6646   -0.6270   -0.3725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5725   -0.1628    0.3680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9762    1.2292    0.0067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6689   -1.0592    0.1550 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7812    1.2486   -0.5495 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9266    0.3776    1.0213 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7570   -0.2813   -0.4647 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4859   -0.7027   -1.4704 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9171   -1.6365    0.0229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3127   -0.1714    1.4484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2114    1.9911    0.2515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8739    1.4852    0.5992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2872    1.3046   -1.0661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6751   -1.5070   -0.7938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8087   -1.7472    0.9209 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  1  6  1  0
  1  7  1  0
  1  8  1  0
  2  9  1  0
  2 10  1  0
  3 11  1  0
  4 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 HMDB0032179 (sec-Butylamine)

  Mrv0541 02241221342D          

  5  4  0  0  0  0            999 V2000
   -3.5357    3.5357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8212    3.9482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1068    3.5357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3923    3.9482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8212    4.7732    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  2  5  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0032179

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC(C)N

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

> <INCHI_KEY>
BHRZNVHARXXAHW-UHFFFAOYSA-N

> <FORMULA>
C4H11N

> <MOLECULAR_WEIGHT>
73.1368

> <EXACT_MASS>
73.089149357

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
9.519435113826193

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
butan-2-amine

> <ALOGPS_LOGP>
0.79

> <JCHEM_LOGP>
0.670446509

> <ALOGPS_LOGS>
0.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.43899413708756

> <JCHEM_POLAR_SURFACE_AREA>
26.02

> <JCHEM_REFRACTIVITY>
23.610200000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.99e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sec-butylamine

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0032179 (sec-Butylamine)

HMDB0032179
     RDKit          3D
sec-Butylamine
 16 15  0  0  0  0  0  0  0  0999 V2000
    1.8544    0.2587   -0.0769 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6646   -0.6270   -0.3725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5725   -0.1628    0.3680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9762    1.2292    0.0067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6689   -1.0592    0.1550 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7812    1.2486   -0.5495 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9266    0.3776    1.0213 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7570   -0.2813   -0.4647 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4859   -0.7027   -1.4704 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9171   -1.6365    0.0229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3127   -0.1714    1.4484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2114    1.9911    0.2515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8739    1.4852    0.5992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2872    1.3046   -1.0661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6751   -1.5070   -0.7938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8087   -1.7472    0.9209 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  1  6  1  0
  1  7  1  0
  1  8  1  0
  2  9  1  0
  2 10  1  0
  3 11  1  0
  4 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 HMDB0032179 (sec-Butylamine)

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -6.600   6.600   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.266   7.370   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.933   6.600   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.599   7.370   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0      -5.266   8.910   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3    5                                                  
CONECT    3    2    4                                                       
CONECT    4    3                                                            
CONECT    5    2                                                            
MASTER        0    0    0    0    0    0    0    0    5    0    8    0
END
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3D PDB for HMDB0032179 (sec-Butylamine)

COMPND    HMDB0032179
HETATM    1  C1  UNL     1       1.854   0.259  -0.077  1.00  0.00           C  
HETATM    2  C2  UNL     1       0.665  -0.627  -0.372  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.573  -0.163   0.368  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.976   1.229   0.007  1.00  0.00           C  
HETATM    5  N1  UNL     1      -1.669  -1.059   0.155  1.00  0.00           N  
HETATM    6  H1  UNL     1       1.781   1.249  -0.550  1.00  0.00           H  
HETATM    7  H2  UNL     1       1.927   0.378   1.021  1.00  0.00           H  
HETATM    8  H3  UNL     1       2.757  -0.281  -0.465  1.00  0.00           H  
HETATM    9  H4  UNL     1       0.486  -0.703  -1.470  1.00  0.00           H  
HETATM   10  H5  UNL     1       0.917  -1.637   0.023  1.00  0.00           H  
HETATM   11  H6  UNL     1      -0.313  -0.171   1.448  1.00  0.00           H  
HETATM   12  H7  UNL     1      -0.211   1.991   0.251  1.00  0.00           H  
HETATM   13  H8  UNL     1      -1.874   1.485   0.599  1.00  0.00           H  
HETATM   14  H9  UNL     1      -1.287   1.305  -1.066  1.00  0.00           H  
HETATM   15  H10 UNL     1      -1.675  -1.507  -0.794  1.00  0.00           H  
HETATM   16  H11 UNL     1      -1.809  -1.747   0.921  1.00  0.00           H  
CONECT    1    2    6    7    8
CONECT    2    3    9   10
CONECT    3    4    5   11
CONECT    4   12   13   14
CONECT    5   15   16
END
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SMILES for HMDB0032179 (sec-Butylamine)

CCC(C)N
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INCHI for HMDB0032179 (sec-Butylamine)

InChI=1S/C4H11N/c1-3-4(2)5/h4H,3,5H2,1-2H3
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View in JSmolView Stereo Labels
Synonyms
Chemical FormulaC4H11N
Average Molecular Weight73.1368
Monoisotopic Molecular Weight73.089149357
IUPAC Namebutan-2-amine
Traditional Namesec-butylamine
CAS Registry Number13952-84-6
SMILES
CCC(C)N
InChI Identifier
InChI=1S/C4H11N/c1-3-4(2)5/h4H,3,5H2,1-2H3
InChI KeyBHRZNVHARXXAHW-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as monoalkylamines. These are organic compounds containing an primary aliphatic amine group.
KingdomOrganic compounds
Super ClassOrganic nitrogen compounds
ClassOrganonitrogen compounds
Sub ClassAmines
Direct ParentMonoalkylamines
Alternative Parents
Substituents
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Primary aliphatic amine
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting Point-104 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility112 mg/mL at 20 °CNot Available
LogP0.74Not Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB009042
KNApSAcK IDNot Available
Chemspider ID23255
KEGG Compound IDC18706
BioCyc IDCPD-3627
BiGG IDNot Available
Wikipedia LinkSec-Butylamine
METLIN IDNot Available
PubChem Compound24874
PDB IDNot Available
ChEBI ID74526
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Download (PDF)
General References
  1. (). EAFUS: Everything Added to Food in the United States.. .