Showing Compound Card for Pentylamine (CDB000127)

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Record Information
Version1.0
Created at2020-03-18 23:25:47 UTC
Updated at2020-12-07 19:07:08 UTC
CannabisDB IDCDB000127
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common NamePentylamine
DescriptionPentylamine, or CH3(CH2)4NH2, also known as amylanine, 1-pentylamine or 1-aminopentane, is a member of the class of compounds known as monoalkylamines. Monoalkylamines are organic compounds containing a primary aliphatic amine group. Pentylamine is a strong basic compound that is soluble in water. Pentylamine is an ammoniacal and fishy taste and can be found in a number of food items such as yellow bell pepper, apple, pepper (Capsicum annuum), and cabbage, which makes pentylamine a potential biomarker for the consumption of these food products. It is used as a solvent, as a raw material in the manufacture of a variety of other compounds, including dyes, emulsifiers, and pharmaceutical products, and as a flavoring agent. Pentylamine is also found in Cannabis plants (PMID: 6991645 ).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-AminopentaneChEBI
1-PentanamineChEBI
1-PentylamineChEBI
CH3(CH2)4nh2ChEBI
Me(CH2)4nh2ChEBI
MonoamylamineChEBI
N-AmNH2ChEBI
N-AmylamineChEBI
N-C5H11NH2ChEBI
N-PentylamineChEBI
NorleucamineChEBI
PentylamineChEBI
N-Amylamine sulfate (2:1)MeSH
Amylamine hydrochlorideMeSH
N-Amylamine hydrochlorideMeSH
Chemical FormulaC5H13N
Average Molecular Weight87.16
Monoisotopic Molecular Weight87.1048
IUPAC Namepentan-1-amine
Traditional Nameamylamine
CAS Registry Number110-58-7
SMILES
CCCCCN
InChI Identifier
InChI=1S/C5H13N/c1-2-3-4-5-6/h2-6H2,1H3
InChI KeyDPBLXKKOBLCELK-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
Role

Industrial application:

Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting Point−55 °CWikipedia
Boiling Point94 - 110 °CWikipedia
Water SolubilityNot AvailableNot Available
logPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP1.39ALOGPS
logP1.14ChemAxon
logS-0.69ALOGPS
pKa (Strongest Basic)10.21ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area26.02 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity28.39 m³·mol⁻¹ChemAxon
Polarizability11.68 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-df85fcbed825d3ed06e32015-03-01View Spectrum
GC-MSPentylamine, non-derivatized, GC-MS Spectrumsplash10-001i-9000000000-859df44a2273d5f6066dSpectrum
Predicted GC-MSPentylamine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-001i-9000000000-bae0052c71c8b6f6d587Spectrum
Predicted GC-MSPentylamine, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0079-9000000000-68b958c4418d977f8c672016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-9000000000-1a02a077aaa23e49bbfe2016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-006x-9000000000-ae399c5a5a2197468a612016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-9000000000-664f0295026ead103a3d2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-9000000000-9031c9dce2a54d22f72d2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-05mx-9000000000-20f13ec76ad21698d3712016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00dl-9000000000-3c717fc8a4082f84595b2021-10-12View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-9000000000-605ff5db912ffdee40b82021-10-12View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-6044846b52641eddc2732021-10-12View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-9000000000-0e6389f56f4ad86f74ff2021-10-12View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0019-9000000000-1f1fc5ab152b8618b6172021-10-12View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9000000000-b62de9ccf9199bfa43fa2021-10-12View Spectrum
NMR
TypeDescriptionView
1D NMR1H NMR Spectrum (1D, 90 MHz, CDCl3, experimental)Spectrum
1D NMR13C NMR Spectrum (1D, 25.16 MHz, CDCl3, experimental)Spectrum
1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)Spectrum
Pathways
Pathways
Protein Targets
EnzymesNot Available
TransportersNot Available
Metal BindingsNot Available
ReceptorsNot Available
Transcriptional FactorsNot Available
Concentrations Data
Not Available
HMDB IDHMDB0248371
DrugBank IDDB02045
Phenol Explorer Compound IDNot Available
FoodDB IDFDB010039
KNApSAcK IDC00050469
Chemspider ID7769
KEGG Compound IDNot Available
BioCyc IDCPD-3681
BiGG IDNot Available
Wikipedia LinkPentylamine
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI ID74848
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 ]