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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-13 11:45:31 UTC
Update Date2018-03-12 21:55:06 UTC
HMDB IDHMDB0041878
Secondary Accession Numbers
  • HMDB41878
Metabolite Identification
Common NameDiethylamine
DescriptionDiethylamine is a secondary amine with the molecular structure CH3CH2NHCH2CH3. It is a flammable, strongly alkaline liquid. It is miscible with water and ethanol. It is a colorless liquid which often appears brown due to impurities. It is volatile and has a strong unpleasant odor.
Structure
Thumb
Synonyms
ValueSource
(C2H5)2nhChEBI
DEAChEBI
DiaethylaminChEBI
Et2nhChEBI
N,N-DiethylamineChEBI
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 Weight73.1368
Monoisotopic Molecular Weight73.089149357
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
DescriptionThis compound 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 ClassOrganonitrogen compounds
ClassAmines
Sub ClassSecondary amines
Direct ParentDialkylamines
Alternative Parents
Substituents
  • Secondary aliphatic amine
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Source:

Role

Biological role:

Environmental role:

Physical Properties
StateLiquid
Experimental Properties
PropertyValueReference
Melting Point-50 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility257 g/LALOGPS
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
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a59-9000000000-52bf754cf3d4f70f7ad9View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a59-9000000000-52bf754cf3d4f70f7ad9View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-05dl-9000000000-15eaae8103601446bc45View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-9000000000-4ed74d2db52f24d7aa8dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-9000000000-ba31f1adc1a5a66ff17dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-004i-9000000000-8345bd00fe585924a018View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-9000000000-18c96c4c4ceb3677d3deView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-9000000000-9e2552a3a146c1863761View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9000000000-91057d1ea017d48a131dView in MoNA
MSMass Spectrum (Electron Ionization)splash10-0a59-9000000000-e5dbd7809c6adbd5c0f0View in MoNA
1D NMR13C NMR SpectrumNot AvailableView in JSpectraViewer
Biological Properties
Cellular LocationsNot Available
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
FoodDB IDFDB005767
KNApSAcK IDNot Available
Chemspider ID7730
KEGG Compound IDC14422
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkDiethylamine
METLIN IDNot Available
PubChem Compound8021
PDB IDNot Available
ChEBI ID59223
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Download (PDF)
General ReferencesNot Available