Showing Compound Card for Butan-1-amine (CDB000124)

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Record Information
Version1.0
Created at2020-03-18 23:25:40 UTC
Updated at2020-11-18 16:34:48 UTC
CannabisDB IDCDB000124
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common NameButan-1-amine
Description1-Butylamine, also known as 1-aminobutan or N-C4H9NH2, belongs to the class of organic compounds known as monoalkylamines. These are organic compounds containing an primary aliphatic amine group. 1-Butylamine is a very strong basic compound (based on its pKa). Butylamine is a colourless liquid which acquires a yellow colour when exposed to air during storage. 1-Butylamine is an ammonia and fishy tasting compound. Outside of the human body, 1-Butylamine has been detected, but not quantified in several different foods, such as cocoa and cocoa products, brassicas, fishes, garden tomato, and milk and milk products. This could make 1-butylamine a potential biomarker for the consumption of these foods. It is one of the four isomeric amines of butane. It is known to have the fishy, ammonia-like odor common to amines. Also found in mulberry leaves, kale, swede, tomato, wheat bread, cheeses, caviar, raw fatty fish, cooked chicken or beef, beer, cocoa, and other foodstuffs. Butan-1-amine is also found in cannabis plants (PMID: 6991645 ).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-AminobutanChEBI
1-AminobutaneChEBI
1-ButanamineChEBI
ButanamineChEBI
ButylamineChEBI
mono-N-ButylamineChEBI
MonobutylamineChEBI
N-ButylaminChEBI
N-ButylamineChEBI
N-C4H9NH2ChEBI
1-Butanamine, 9ciHMDB
AminobutaneHMDB
FEMA 3130HMDB
NorralamineHMDB
NorvalamineHMDB
N-Butylamine hydrobromideMeSH, HMDB
N-Butylamine hydrochloride, 14C-labeled CPDMeSH, HMDB
N-Butylamine hydrochlorideMeSH, HMDB
1-ButylamineChEBI
Chemical FormulaC4H11N
Average Molecular Weight73.14
Monoisotopic Molecular Weight73.0891
IUPAC Namebutan-1-amine
Traditional Namebutylamine
CAS Registry Number109-73-9
SMILES
CCCCN
InChI Identifier
InChI=1S/C4H11N/c1-2-3-4-5/h2-5H2,1H3
InChI KeyHQABUPZFAYXKJW-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
Disposition

Route of exposure:

Source:

Biological location:

Role

Industrial application:

Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting Point-50 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility1000 mg/mL at 20 °CNot Available
logP0.97Not Available
Predicted Properties
PropertyValueSource
logP0.85ALOGPS
logP0.7ChemAxon
logS0.04ALOGPS
pKa (Strongest Basic)10.21ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area26.02 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity23.79 m³·mol⁻¹ChemAxon
Polarizability9.66 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
EI-MSMass Spectrum (Electron Ionization)splash10-001i-9000000000-33670ea030c4f9fdcb562015-03-01View Spectrum
GC-MSButan-1-amine, non-derivatized, GC-MS Spectrumsplash10-001i-9000000000-8d8e2f1b9d5be13a2c4bSpectrum
GC-MSButan-1-amine, non-derivatized, GC-MS Spectrumsplash10-001i-9000000000-1879b6b6042c35ccc03fSpectrum
GC-MSButan-1-amine, non-derivatized, GC-MS Spectrumsplash10-001i-9000000000-ffebea123990592a7025Spectrum
GC-MSButan-1-amine, non-derivatized, GC-MS Spectrumsplash10-00g0-2900000000-08dcf554fdfda22b7677Spectrum
GC-MSButan-1-amine, non-derivatized, GC-MS Spectrumsplash10-001i-9000000000-8d8e2f1b9d5be13a2c4bSpectrum
GC-MSButan-1-amine, non-derivatized, GC-MS Spectrumsplash10-001i-9000000000-1879b6b6042c35ccc03fSpectrum
GC-MSButan-1-amine, non-derivatized, GC-MS Spectrumsplash10-001i-9000000000-ffebea123990592a7025Spectrum
GC-MSButan-1-amine, non-derivatized, GC-MS Spectrumsplash10-00g0-2900000000-08dcf554fdfda22b7677Spectrum
Predicted GC-MSButan-1-amine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-001i-9000000000-2371d44d361eeb8cbce1Spectrum
Predicted GC-MSButan-1-amine, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSButan-1-amine, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
MS/MSLC-MS/MS Spectrum - LC-ESI-QFT , positivesplash10-0a4i-9000000000-0b7e033b11fa47eb49152017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - 35V, Positivesplash10-0a4i-9000000000-d9a000bddeac4e1891702021-09-20View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-05fr-9000000000-e971eb6213fbbcdbebc12015-04-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-9000000000-13cd1b981459d1464b452015-04-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4l-9000000000-892581d9b313376bd4502015-04-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-9000000000-8f6e8b26790abb96cc352015-04-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-9000000000-7347eb3d23833d6922ca2015-04-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4l-9000000000-1ccf3d752b3d03f1b4bc2015-04-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-05fr-9000000000-7bbe95d44e2645fc1eae2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0ab9-9000000000-e70aa109a76d9a44a0262021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9000000000-893962fd6c1443b8b02c2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-9000000000-ec2c51ce9a0f917d72492021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-9000000000-5f90d85edff721c6292c2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00dl-9000000000-f8d39a9b8b22f3241a572021-09-24View Spectrum
NMR
TypeDescriptionView
1D NMR1H NMR Spectrum (1D, 90 MHz, CDCl3, experimental)Spectrum
1D NMR13C NMR Spectrum (1D, 25.16 MHz, CDCl3, experimental)Spectrum
Pathways
Pathways
Protein Targets
EnzymesNot Available
TransportersNot Available
Metal BindingsNot Available
ReceptorsNot Available
Transcriptional FactorsNot Available
Concentrations Data
Not Available
HMDB IDHMDB0031321
DrugBank IDDB03659
Phenol Explorer Compound IDNot Available
FoodDB IDFDB003380
KNApSAcK IDC00050486
Chemspider ID7716
KEGG Compound IDNot Available
BioCyc IDBUTYLAMINE
BiGG IDNot Available
Wikipedia LinkN-Butylamine
METLIN IDNot Available
PubChem Compound8007
PDB IDLYT
ChEBI ID43799
References
General References
  1. Turner CE, Elsohly MA, Boeren EG: Constituents of Cannabis sativa L. XVII. A review of the natural constituents. J Nat Prod. 1980 Mar-Apr;43(2):169-234. doi: 10.1021/np50008a001. [PubMed:6991645 ]