Showing metabocard for Diethylamine (BMDB0096140)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-10 17:01:51 UTC
Update Date2020-04-22 18:56:18 UTC
BMDB IDBMDB0096140
Secondary Accession Numbers
  • BMDB96140
Metabolite Identification
Common NameDiethylamine
DescriptionDiethylamine, also known as (C2H5)2nh or DEA, 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. Based on a literature review a significant number of articles have been published on Diethylamine.
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 Weight73.1368
Monoisotopic Molecular Weight73.089149357
IUPAC Namediethylamine
Traditional Namediethylamine
CAS Registry NumberNot Available
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
StatusExpected but not Quantified
Origin
  • Endogenous
BiofunctionNot Available
ApplicationNot Available
Cellular locationsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
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 FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0041878
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB 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
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available