Showing Compound Card for Diethylphenylene diamine (CDB005713)

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Record Information
Version1.0
Created at2020-04-27 16:48:14 UTC
Updated at2021-01-04 18:49:10 UTC
CannabisDB IDCDB005713
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common NameDiethylphenylene diamine
DescriptionN,N-diethyl-o-phenylenediamine or 2-Amino-N,N-diethylaniline is a diethylated derivative of phenylenediamine in which two ethyl substituents positioning on the amino group. N, N-diethylphenylenediamine 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. There are three known isomers of phenylenediamine including o-, m- and p-phenylenediamine. Phenylenediamines are used as intermediates in the manufacture of pharmaceuticals and plastics. Diethylphenylenediamines are found in marijuana (cannabis) smoke. N, N-diethylphenylenediamine is formed during the combustion of cannabis ( Ref:DOI ).
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
SynonymsNot Available
Chemical FormulaC10H16N2
Average Molecular Weight164.25
Monoisotopic Molecular Weight164.1313
IUPAC NameN1,N1-diethylbenzene-1,2-diamine
Traditional NameN1,N1-diethylbenzene-1,2-diamine
CAS Registry Number19056-34-9
SMILES
CCN(CC)C1=CC=CC=C1N
InChI Identifier
InChI=1S/C10H16N2/c1-3-12(4-2)10-8-6-5-7-9(10)11/h5-8H,3-4,11H2,1-2H3
InChI KeyYNAKESQZGPZDDZ-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
  • Primary amine
  • 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
logP2.66ALOGPS
logP1.97ChemAxon
logS-0.75ALOGPS
pKa (Strongest Basic)5.48ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area29.26 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity54.68 m³·mol⁻¹ChemAxon
Polarizability19.35 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSDiethylphenylene diamine, 1 TMS, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSDiethylphenylene diamine, 2 TMS, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
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 ID386969
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound437497
PDB IDNot Available
ChEBI IDNot Available
References
General ReferencesNot Available