Showing Compound Card for Diethylamine (CDB000097)

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Record Information
Version1.0
Created at2020-03-18 23:24:39 UTC
Updated at2020-12-07 19:07:06 UTC
CannabisDB IDCDB000097
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common NameDiethylamine
DescriptionDiethylamine, also known as DEA, is a secondary amine with the molecular structure CH3CH2NHCH2CH3 and belongs to the class of organic compounds known as dialkylamines. These are organic compounds containing a dialkylamine group, characterized by two alkyl groups bonded to the amino nitrogen. It is a colorless liquid that is miscible with water and ethanol. Diethylamine is a strong basic compound. It is volatile with a strong unpleasant odor and an ammoniacal and fishy taste. Diethylamine is found in highest concentrations in barley and apples and has also been detected in common grapes, corn, and spinach leaves. This could make diethylamine a potential biomarker for the consumption of these foods. Diethylamine is also found in cannabis plants (PMID: 6991645 ).
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
(C2H5)2nhChEBI
DEAChEBI
DiaethylaminChEBI
Et2nhChEBI
N,N-DiethylamineChEBI
Diethylamine acetateMeSH
Diethylamine hydrobromideMeSH
Diethylamine hydrochlorideMeSH
Diethylamine perchlorateMeSH
Diethylamine phosphate (1:1)MeSH
Diethylamine sulfateMeSH
Diethylamine sulfite (1:1)MeSH
5-oxo-L-Prolyl-L-glutaminyl-L-alpha-aspartyl-O-sulfO-L-tyrosyl-L-threonylglycyl-L-tryptophyl-L-methionyl-L-alpha-aspartyl-L-phenylalaninamiden-ethylethanamine (1/1)HMDB
Caerulein diethylamineHMDB
Ceruletide diethylamineHMDB
DiethamineHMDB
DiethylnitrosamineHMDB
DietilaminaHMDB
DwuetyloaminaHMDB
N-EthylethanamineHMDB
NDEAHMDB
Chemical FormulaC4H11N
Average Molecular Weight73.14
Monoisotopic Molecular Weight73.0891
IUPAC Namediethylamine
Traditional Namediethylamine
CAS Registry Number71247-25-1
SMILES
CCNCC
InChI Identifier
InChI=1S/C4H11N/c1-3-5-4-2/h5H,3-4H2,1-2H3
InChI KeyHPNMFZURTQLUMO-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as dialkylamines. These are organic compounds containing a dialkylamine group, characterized by two alkyl groups bonded to the amino nitrogen.
KingdomOrganic compounds
Super ClassOrganic nitrogen compounds
ClassOrganonitrogen compounds
Sub ClassAmines
Direct ParentDialkylamines
Alternative Parents
Substituents
  • Secondary aliphatic amine
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Disposition

Source:

Role

Biological role:

Environmental role:

Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting Point-50 °CNot Available
Boiling Point54.8 - 56.4 °CWikipedia
Water SolubilityNot AvailableNot Available
logP0.657Wikipedia
Predicted Properties
PropertyValueSource
logP0.76ALOGPS
logP0.52ChemAxon
logS0.54ALOGPS
pKa (Strongest Basic)10.58ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area12.03 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity24.19 m³·mol⁻¹ChemAxon
Polarizability9.72 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)splash10-0a59-9000000000-e5dbd7809c6adbd5c0f02015-03-01View Spectrum
GC-MSDiethylamine, non-derivatized, GC-MS Spectrumsplash10-0a59-9000000000-52bf754cf3d4f70f7ad9Spectrum
GC-MSDiethylamine, non-derivatized, GC-MS Spectrumsplash10-0a59-9000000000-52bf754cf3d4f70f7ad9Spectrum
Predicted GC-MSDiethylamine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-05dl-9000000000-15eaae8103601446bc45Spectrum
Predicted GC-MSDiethylamine, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSDiethylamine, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-9000000000-4ed74d2db52f24d7aa8d2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-9000000000-ba31f1adc1a5a66ff17d2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-004i-9000000000-8345bd00fe585924a0182016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-9000000000-18c96c4c4ceb3677d3de2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-9000000000-9e2552a3a146c18637612016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9000000000-91057d1ea017d48a131d2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-9000000000-ec2c51ce9a0f917d72492021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-9000000000-d4cbd27d77bff17ed91b2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9000000000-393efa91a561ef1a5b032021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-9000000000-21e012de63609b7d10bc2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-9000000000-4c668869a2904bf6d6652021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-9000000000-d9ed24bdea168665fb9e2021-09-22View Spectrum
NMR
TypeDescriptionView
1D NMR13C NMR Spectrum (1D, 15.09 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 IDHMDB0041878
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB005767
KNApSAcK IDC00050439
Chemspider ID7730
KEGG Compound IDC14422
BioCyc IDDIETHYLAMINE
BiGG IDNot Available
Wikipedia LinkDiethylamine
METLIN IDNot Available
PubChem Compound8021
PDB IDNot Available
ChEBI ID85259
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 ]