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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:51:47 UTC
Update Date2019-07-23 06:11:46 UTC
HMDB IDHMDB0032782
Secondary Accession Numbers
  • HMDB32782
Metabolite Identification
Common Name2,6-Diethylaniline
Description2,6-Diethylaniline, also known as DEA or 2,6-diethyl-benzamine, belongs to the class of organic compounds known as aniline and substituted anilines. These are organic compounds containing an aminobenzene moiety. 2,6-Diethylaniline is a strong basic compound (based on its pKa). 2,6-Diethylaniline is a potentially toxic compound.
Structure
Data?1563862306
Synonyms
ValueSource
DEAKegg
2,6-Diethyl anilineHMDB
2,6-Diethyl-anilineHMDB
2,6-Diethyl-benzamineHMDB
2,6-Diethyl-benzenamineHMDB
2,6-Diethylbenzenamine, 9ciHMDB
2-Amino-1,3-diethylbenzeneHMDB
2,6-Diethylaniline hydrochlorideMeSH
2,6-DEAMeSH
Chemical FormulaC10H15N
Average Molecular Weight149.2328
Monoisotopic Molecular Weight149.120449485
IUPAC Name2,6-diethylaniline
Traditional Name2,6-diethylaniline
CAS Registry Number579-66-8
SMILES
CCC1=CC=CC(CC)=C1N
InChI Identifier
InChI=1S/C10H15N/c1-3-8-6-5-7-9(4-2)10(8)11/h5-7H,3-4,11H2,1-2H3
InChI KeyFOYHNROGBXVLLX-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as aniline and substituted anilines. These are organic compounds containing an aminobenzene moiety.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassAniline and substituted anilines
Direct ParentAniline and substituted anilines
Alternative Parents
Substituents
  • Aniline or substituted anilines
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Primary amine
  • Organonitrogen compound
  • Amine
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
Disposition

Biological location:

Source:

Role

Biological role:

Physical Properties
StateLiquid
Experimental Properties
PropertyValueReference
Melting Point3-4 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility0.67 mg/mLNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.77 g/LALOGPS
logP2.86ALOGPS
logP3.06ChemAxon
logS-2.3ALOGPS
pKa (Strongest Basic)4.15ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area26.02 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity50.04 m³·mol⁻¹ChemAxon
Polarizability18.16 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-000t-1900000000-3a5ad0760b71011683c1Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , positivesplash10-0udi-0900000000-e35926d46e7f20410129Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , positivesplash10-0udi-0900000000-b49845f184fdee346728Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , positivesplash10-0a4i-3900000000-fdea4fa5066a50bca117Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , positivesplash10-056r-9800000000-f341f9ef552f330aab8eSpectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , positivesplash10-004i-9200000000-88b17a12dd28d8b348d6Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0ue9-0900000000-86430a4e97f75e10b42dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0ue9-0900000000-3435fa8cc3bbdc01cb90Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0gc0-7900000000-191ef05ee7bedcd34719Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0900000000-123a0cd3ab96c6398d9eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-0900000000-fbc5f147f816b05eeba1Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-007k-1900000000-ada57ed47601e0aafa5cSpectrum
MSMass Spectrum (Electron Ionization)splash10-001i-2900000000-4732869c9c8a5f3eaf65Spectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
Biological Properties
Cellular Locations
  • Membrane
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 IDFDB010752
KNApSAcK IDNot Available
Chemspider ID21106539
KEGG Compound IDC11001
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound11369
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB ID
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .