Showing Compound Card for N,N'-Dimethyl-N,N'-diethyl-p-phenylene diamine (CDB005718)

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Record Information
Version1.0
Created at2020-04-27 16:48:45 UTC
Updated at2021-01-04 18:49:11 UTC
CannabisDB IDCDB005718
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common NameN,N'-Dimethyl-N,N'-diethyl-p-phenylene diamine
DescriptionN,N'-Dimethyl-N,N'-diethyl-p-phenylene diamine is an alkylphenylene diamine. It is one of several alkylated derivatives of phenylene diamine wherein two methyl and two ethyl groups are substituted on the nitrogen of amino groups. N, N'-Dimethyl-N, N'-diethyl-p-phenylene diamine belongs to the class of organic compounds known as dialkylarylamines. These are aliphatic aromatic amines in which the amino group is linked to two aliphatic chains and one aromatic group. N, N'-Dimethyl-N,N'-diethyl-p-phenylene diamine is a constituent of cannabis smoke and is formed during the combustion of cannabis ( Ref:DOI ).
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
SynonymsNot Available
Chemical FormulaC12H20N2
Average Molecular Weight192.31
Monoisotopic Molecular Weight192.1626
IUPAC NameN1,N4-diethyl-N1,N4-dimethylbenzene-1,4-diamine
Traditional NameN1,N4-diethyl-N1,N4-dimethylbenzene-1,4-diamine
CAS Registry Number24340-90-7
SMILES
CCN(C)C1=CC=C(C=C1)N(C)CC
InChI Identifier
InChI=1S/C12H20N2/c1-5-13(3)11-7-9-12(10-8-11)14(4)6-2/h7-10H,5-6H2,1-4H3
InChI KeyVAHAAUXWCIRAKG-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as dialkylarylamines. These are aliphatic aromatic amines in which the amino group is linked to two aliphatic chains and one aromatic group.
KingdomOrganic compounds
Super ClassOrganic nitrogen compounds
ClassOrganonitrogen compounds
Sub ClassAmines
Direct ParentDialkylarylamines
Alternative Parents
Substituents
  • Aniline or substituted anilines
  • Dialkylarylamine
  • Benzenoid
  • Monocyclic benzene moiety
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic 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
logP3.81ALOGPS
logP2.9ChemAxon
logS-1.3ALOGPS
pKa (Strongest Basic)7.18ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area6.48 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity64.41 m³·mol⁻¹ChemAxon
Polarizability23.61 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
EI-MS/GC-MSNot Available
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, PositiveNot Available2020-06-30View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, PositiveNot Available2020-06-30View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, PositiveNot Available2020-06-30View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, NegativeNot Available2020-06-30View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, NegativeNot Available2020-06-30View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, NegativeNot Available2020-06-30View Spectrum
NMRNot Available
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 ID481210
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound553290
PDB IDNot Available
ChEBI IDNot Available
References
General ReferencesNot Available