Pyridine, 3,5-diethyl-1,2-dihydro-1-phenyl-2-propyl- (CHEM011930)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 03:47:00 UTC
Update Date2016-11-09 01:14:28 UTC
Accession NumberCHEM011930
Identification
Common NamePyridine, 3,5-diethyl-1,2-dihydro-1-phenyl-2-propyl-
ClassSmall Molecule
Description
Contaminant Sources
  • HPV EPA Chemicals
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
SynonymsNot Available
Chemical FormulaC18H25N
Average Molecular Mass255.405 g/mol
Monoisotopic Mass255.199 g/mol
CAS Registry Number34562-31-7
IUPAC Name3,5-diethyl-1-phenyl-2-propyl-1,2-dihydropyridine
Traditional Name3,5-diethyl-1-phenyl-2-propyl-2H-pyridine
SMILESCCCC1N(C=C(CC)C=C1CC)C1=CC=CC=C1
InChI IdentifierInChI=1S/C18H25N/c1-4-10-18-16(6-3)13-15(5-2)14-19(18)17-11-8-7-9-12-17/h7-9,11-14,18H,4-6,10H2,1-3H3
InChI KeyIAAASXBHFUJLHW-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as tertiary alkylarylamines. These are tertiary amines where the nitrogen atom is linked to at least one alkyl group and at least one aryl group.
KingdomOrganic compounds
Super ClassOrganic nitrogen compounds
ClassOrganonitrogen compounds
Sub ClassAmines
Direct ParentTertiary alkylarylamines
Alternative Parents
Substituents
  • Aniline or substituted anilines
  • Tertiary aliphatic/aromatic amine
  • Dihydropyridine
  • Benzenoid
  • Hydropyridine
  • Monocyclic benzene moiety
  • Allylamine
  • Azacycle
  • Organoheterocyclic compound
  • Enamine
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.099 g/LALOGPS
logP4.97ALOGPS
logP5.5ChemAxon
logS-3.4ALOGPS
pKa (Strongest Basic)2.73ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area3.24 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity84.99 m³·mol⁻¹ChemAxon
Polarizability31.83 ųChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveNoChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0090000000-e8ea6de2db23d905440eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0bt9-1190000000-ea90b89fa0763f494638Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9620000000-065f1ddc8ea7f626b76eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0090000000-b86209d383058d7e1706Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-0090000000-415b11bddfa3e4f54a26Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-01p6-7590000000-b105a23dd997ae22e742Spectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDNot Available
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider IDNot Available
ChEBI IDNot Available
PubChem Compound ID118703
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available