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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 18:59:41 UTC
Update Date2023-02-21 17:24:00 UTC
HMDB IDHMDB0034198
Secondary Accession Numbers
  • HMDB34198
Metabolite Identification
Common Name2-Methyl-1-propylamine
Description2-Methyl-1-propylamine, also known as isobutylamine or 1-amino-2-methylpropane, belongs to the class of organic compounds known as monoalkylamines. These are organic compounds containing an primary aliphatic amine group. 2-Methyl-1-propylamine exists in all living organisms, ranging from bacteria to humans. 2-Methyl-1-propylamine is a cheesy and fishy tasting compound. 2-Methyl-1-propylamine is found, on average, in the highest concentration within a few different foods, such as beer, red wine, and white wine. 2-Methyl-1-propylamine has also been detected, but not quantified in, a few different foods, such as black elderberries (Sambucus nigra), common grapes (Vitis vinifera), and french plantains (Musa X paradisiaca). This could make 2-methyl-1-propylamine a potential biomarker for the consumption of these foods. 2-Methyl-1-propylamine is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review a significant number of articles have been published on 2-Methyl-1-propylamine.
Structure
Thumb
Synonyms
Chemical FormulaC4H11N
Average Molecular Weight73.1368
Monoisotopic Molecular Weight73.089149357
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
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
Disposition
ProcessNot Available
Role
Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting Point-84.6 °CNot Available
Boiling Point67.00 to 71.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility1000 mg/mL at 25 °CNot Available
LogP0.73Not 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 IDFDB012495
KNApSAcK IDC00050472
Chemspider ID6310
KEGG Compound IDC02787
BioCyc IDCPD-630
BiGG IDNot Available
Wikipedia LinkIsobutylamine
METLIN IDNot Available
PubChem Compound6558
PDB IDIBN
ChEBI ID15997
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1045141
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References