Showing Compound Card for Dimethylethanamine imidazole (CDB006046)

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Record Information
Version1.0
Created at2020-04-27 17:23:56 UTC
Updated at2021-01-06 19:07:02 UTC
CannabisDB IDCDB006046
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common NameDimethylethanamine imidazole
DescriptionDimethylethanamine imidazole belongs to the class of organic compounds known as n-substituted imidazoles. These are heterocyclic compounds containing an imidazole ring substituted at position 1. Dimethylethanamine imidazole is a very strong basic compound (based on its pKa). Dimethylethanamine imidazole is formed during the combustion of cannabis and is therefore a constituent of cannabis smoke ( Ref:DOI ).
Structure
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MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
SynonymsNot Available
Chemical FormulaC7H13N3
Average Molecular Weight139.2
Monoisotopic Molecular Weight139.1109
IUPAC Name[2-(1H-imidazol-1-yl)ethyl]dimethylamine
Traditional Name[2-(imidazol-1-yl)ethyl]dimethylamine
CAS Registry NumberNot Available
SMILES
CN(C)CCN1C=CN=C1
InChI Identifier
InChI=1S/C7H13N3/c1-9(2)5-6-10-4-3-8-7-10/h3-4,7H,5-6H2,1-2H3
InChI KeySVGDWQVJHFXSFG-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as n-substituted imidazoles. These are heterocyclic compounds containing an imidazole ring substituted at position 1.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassAzoles
Sub ClassImidazoles
Direct ParentN-substituted imidazoles
Alternative Parents
Substituents
  • N-substituted imidazole
  • Heteroaromatic compound
  • Tertiary aliphatic amine
  • Tertiary amine
  • Azacycle
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Amine
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Not 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
logP0ALOGPS
logP0.097ChemAxon
logS-1.2ALOGPS
pKa (Strongest Basic)8.94ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area21.06 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity41.93 m³·mol⁻¹ChemAxon
Polarizability15.84 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Pathways
Pathways
Protein Targets
EnzymesNot Available
TransportersNot Available
Metal BindingsNot Available
ReceptorsNot Available
Transcriptional FactorsNot Available
Concentrations Data
Not Available
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID8256016
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound10080478
PDB IDNot Available
ChEBI IDNot Available
References
General ReferencesNot Available