Showing Compound Card for Dimethylamino acetonitrile (CDB005372)

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Record Information
Version1.0
Created at2020-04-27 16:14:02 UTC
Updated at2021-01-04 20:37:42 UTC
CannabisDB IDCDB005372
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common NameDimethylamino acetonitrile
DescriptionDimethylamino acetonitrile or 2-(Dimethylamino)acetonitrile belongs to the class of organic compounds known as trialkylamines. These are organic compounds containing a trialkylamine group, characterized by exactly three alkyl groups bonded to the amino nitrogen. 2-(Dimethylamino)acetonitrile is a strong basic compound with a fish-like odor. Dimethylamino acetonitrile is formed during the combustion of cannabis and is therefore a constituent of cannabis smoke ( Ref:DOI ).
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
SynonymsNot Available
Chemical FormulaC4H8N2
Average Molecular Weight84.12
Monoisotopic Molecular Weight84.0687
IUPAC Name2-(dimethylamino)acetonitrile
Traditional Nameacetonitrile, (dimethylamino)
CAS Registry NumberNot Available
SMILES
CN(C)CC#N
InChI Identifier
InChI=1S/C4H8N2/c1-6(2)4-3-5/h4H2,1-2H3
InChI KeyPLXBWEPPAAQASG-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as trialkylamines. These are organic compounds containing a trialkylamine group, characterized by exactly three alkyl groups bonded to the amino nitrogen.
KingdomOrganic compounds
Super ClassOrganic nitrogen compounds
ClassOrganonitrogen compounds
Sub ClassAmines
Direct ParentTrialkylamines
Alternative Parents
Substituents
  • Alpha-aminonitrile
  • Tertiary aliphatic amine
  • Nitrile
  • Carbonitrile
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Biological location:

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
logP-0.1ALOGPS
logP-0.27ChemAxon
logS-0.19ALOGPS
pKa (Strongest Basic)5.38ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area27.03 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity25.05 m³·mol⁻¹ChemAxon
Polarizability9.39 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSDimethylamino acetonitrile, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0006-9000000000-82985fbd0137613b8ad1Spectrum
Predicted GC-MSDimethylamino acetonitrile, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-9000000000-347b8a00032cc4b2ce4d2017-10-06View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-9000000000-996273ee7cf3cf7743892017-10-06View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-b78231b428e4e9d9c94c2017-10-06View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-9000000000-18838260eea9b169eaed2017-10-06View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-9000000000-ede7ef8e26816caae8d32017-10-06View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9000000000-0a7845f0520861f6776e2017-10-06View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-9000000000-d499dd014f8827e63d182021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a59-9000000000-5b55da1d266df0255de92021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-bbf53c8703b87f3ffbab2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-9000000000-40c42ba9e6a3b955ce682021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-9000000000-40c42ba9e6a3b955ce682021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014i-9000000000-f5af67d69150cf77cf472021-09-22View Spectrum
NMRNot Available
Pathways
Pathways
Protein Targets
EnzymesNot Available
TransportersNot Available
Metal BindingsNot Available
ReceptorsNot Available
Transcriptional FactorsNot Available
Concentrations Data
Not Available
HMDB IDHMDB0061875
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound61237
PDB IDNot Available
ChEBI IDNot Available
References
General ReferencesNot Available