Showing Compound Card for ethyldiaminopyridine (CDB005563)

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Record Information
Version1.0
Created at2020-04-27 16:33:03 UTC
Updated at2021-01-04 20:37:46 UTC
CannabisDB IDCDB005563
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common Nameethyldiaminopyridine
Description4-Ethyl-2,3-pyridinediamine, also known as ethyldiaminopyridine, belongs to the class of organic compounds known as aminopyridines and derivatives. These are organic compounds containing an amino group attached to a pyridine ring. Pyridine is a 6-membered ring consisting of five carbon atoms and one nitrogen atom. 4-Ethyl-2,3-pyridinediamine is a weakly basic compound. 4-Ethyl-2,3-pyridinediamine is found in marijuana smoke (  Ref:DOI ). 4-Ethyl-2,3-pyridinediamine is formed during the combustion of cannabis. 
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
SynonymsNot Available
Chemical FormulaC7H11N3
Average Molecular Weight137.19
Monoisotopic Molecular Weight137.0953
IUPAC Name4-ethyl-2-imino-1,2-dihydropyridin-3-amine
Traditional Name4-ethyl-2-imino-1H-pyridin-3-amine
CAS Registry NumberNot Available
SMILES
CCC1=C(N)C(=N)NC=C1
InChI Identifier
InChI=1S/C7H11N3/c1-2-5-3-4-10-7(9)6(5)8/h3-4H,2,8H2,1H3,(H2,9,10)
InChI KeyOQWNNAWQMWLBGL-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as aminopyridines and derivatives. These are organic heterocyclic compounds containing an amino group attached to a pyridine ring.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassPyridines and derivatives
Sub ClassAminopyridines and derivatives
Direct ParentAminopyridines and derivatives
Alternative Parents
Substituents
  • Aminopyridine
  • Imidolactam
  • Heteroaromatic compound
  • Azacycle
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Primary amine
  • 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
logP0.06ALOGPS
logP-0.055ChemAxon
logS-1.9ALOGPS
pKa (Strongest Acidic)13.44ChemAxon
pKa (Strongest Basic)6.04ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area61.9 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity53.03 m³·mol⁻¹ChemAxon
Polarizability14.98 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
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 ID14619133
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound23049393
PDB IDNot Available
ChEBI IDNot Available
References
General ReferencesNot Available