Record Information
Version1.0
Creation date2010-04-08 22:09:40 UTC
Update date2019-11-26 03:04:58 UTC
Primary IDFDB011476
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameNa,Na-Dimethylhistamine
Description[2-(1H-Imidazol-5-yl)ethyl]dimethylamine, also known as N,N-dimethylhistamine or [2-(1h-imidazol-5-yl)ethyl]dimethylamine, belongs to the class of organic compounds known as aralkylamines. These are alkylamines in which the alkyl group is substituted at one carbon atom by an aromatic hydrocarbyl group. [2-(1H-Imidazol-5-yl)ethyl]dimethylamine is possibly soluble (in water) and a very strong basic compound (based on its pKa). [2-(1H-Imidazol-5-yl)ethyl]dimethylamine has been detected, but not quantified in, a few different foods, such as mushrooms, pomes, and spinachs. This could make [2-(1H-imidazol-5-yl)ethyl]dimethylamine a potential biomarker for the consumption of these foods.
CAS Number673-46-1
Structure
Thumb
Synonyms
SynonymSource
4-(2-(Dimethylamino)ethyl)-imidazoleHMDB
4-(2-Dimethylaminoethyl)imidazoleHMDB
4-[2-(Dimethylamino)ethyl]-imidazoleHMDB
Hippospongine?HMDB
N',n'-dimethylhistamineHMDB
N,N-Dimethyl-1H-imidazole-4-ethanamineHMDB
N,N-Dimethyl-1H-imidazole-4-ethanamine, 9ciHMDB
N,N-DimethylhistamineHMDB
N-[2-(1H-Imidazol-4-yl)ethyl]-N,N-dimethylamineHMDB
Nalpha ,nalpha -dimethylhistamineHMDB
Nlaquo omegaraquo ,nlaquo omegaraquo -dimethylhistamineHMDB
N,N-Dimethylhistamine hydrochlorideHMDB
N(alpha),N(alpha)-DimethylhistamineHMDB
1H-Imidazole-4-ethanamine, N,N-dimethyl-biospider
4-(2-(dimethylamino)Ethyl)-imidazoleHMDB
4-[2-(dimethylamino)Ethyl]-imidazoleHMDB
Imidazole, 4-(2-(dimethylamino)ethyl)-biospider
Imidazole, 4-[2-(dimethylamino)ethyl]-biospider
N,N-Dimethyl-1H-imidazole-4-ethanamine, 9CIdb_source
N,n-dimethylhistaminebiospider
N(sup alpha),n(sup alpha)-dimethylhistaminebiospider
Nα,nα-dimethylhistaminebiospider
N«omega»,n«omega»-dimethylhistaminebiospider
Na,Na-Dimethylhistaminedb_source
NLaquo omegaraquo ,nlaquo omegaraquo -dimethylhistamineHMDB
Predicted Properties
PropertyValueSource
Water Solubility516 g/LALOGPS
logP-0.14ALOGPS
logP-0.22ChemAxon
logS0.57ALOGPS
pKa (Strongest Acidic)13.5ChemAxon
pKa (Strongest Basic)8.87ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area31.92 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity42.3 m³·mol⁻¹ChemAxon
Polarizability15.98 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC7H13N3
IUPAC name[2-(1H-imidazol-5-yl)ethyl]dimethylamine
InChI IdentifierInChI=1S/C7H13N3/c1-10(2)4-3-7-5-8-6-9-7/h5-6H,3-4H2,1-2H3,(H,8,9)
InChI KeyZJDIMSMQXMWMCF-UHFFFAOYSA-N
Isomeric SMILESCN(C)CCC1=CN=CN1
Average Molecular Weight139.1982
Monoisotopic Molecular Weight139.110947431
Classification
Description belongs to the class of organic compounds known as aralkylamines. These are alkylamines in which the alkyl group is substituted at one carbon atom by an aromatic hydrocarbyl group.
KingdomOrganic compounds
Super ClassOrganic nitrogen compounds
ClassOrganonitrogen compounds
Sub ClassAmines
Direct ParentAralkylamines
Alternative Parents
Substituents
  • Aralkylamine
  • Heteroaromatic compound
  • Imidazole
  • Azole
  • Tertiary aliphatic amine
  • Tertiary amine
  • Azacycle
  • Organoheterocyclic compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Role

Biological role:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 60.40%; H 9.41%; N 30.19%DFC
Melting PointNot Available
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4i-9100000000-9e2e16fac4176e92e15bJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-2900000000-ed3df1586e482045afc2JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0005-9700000000-2c682629592974e107f0JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0uyj-9000000000-4657669ac0dc6a0d05f3JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-1900000000-9eb3ef3d710b84adaefdJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-3900000000-b91f2f082ffe2614bd9fJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00mo-9100000000-7e0036829a570cf97a89JSpectraViewer
MSMass Spectrum (Electron Ionization)splash10-0a4i-9000000000-826327bdbf029a191bd7JSpectraViewer | MoNA
ChemSpider ID12135
ChEMBL IDCHEMBL12704
KEGG Compound IDNot Available
Pubchem Compound ID12656
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB33438
CRC / DFC (Dictionary of Food Compounds) IDGPJ58-C:GPJ58-C
EAFUS IDNot Available
Dr. Duke IDN,N-DIMETHYLHISTAMINE
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference— Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).