1-(4,5-Dihydro-1H-imidazol-2-ylmethyl)-2,3,4,5-tetrahydro-1-benzazepine (CHEM000922)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesTargets (5)XML
Record Information
Version1.0
Creation Date2009-06-18 21:54:32 UTC
Update Date2026-04-06 13:12:03 UTC
Accession NumberCHEM000922
Identification
Common Name1-(4,5-Dihydro-1H-imidazol-2-ylmethyl)-2,3,4,5-tetrahydro-1-benzazepine
ClassSmall Molecule
DescriptionAromatic heterocycle containing a nitromethylene substituent. Fast acting neurotoxicant, effective both by contact or oral ingestion; they are relatively safe to vertebrates and degrade rapidly in the environment. (1)
Contaminant Sources
  • T3DB toxins
Contaminant Type
  • Amide
  • Amine
  • Nitromethylene
  • Organic Compound
  • Pesticide
  • Synthetic Compound
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC14H19N3
Average Molecular Mass229.321 g/mol
Monoisotopic Mass229.158 g/mol
CAS Registry Number24483-78-1
IUPAC Name1-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2,3,4,5-tetrahydro-1H-1-benzazepine
Traditional Name1-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2,3,4,5-tetrahydro-1-benzazepine
SMILESC(N1CCCCC2=CC=CC=C12)C1=NCCN1
InChI IdentifierInChI=1S/C14H19N3/c1-2-7-13-12(5-1)6-3-4-10-17(13)11-14-15-8-9-16-14/h1-2,5,7H,3-4,6,8-11H2,(H,15,16)
InChI KeyTZYNTOLBNMSWOH-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as benzazepines. These are organic compounds containing a benzene ring fused to an azepine ring (unsaturated seven-membered heterocycle with one nitrogen atom replacing a carbon atom).
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassBenzazepines
Sub ClassNot Available
Direct ParentBenzazepines
Alternative Parents
Substituents
  • Benzazepine
  • Tertiary aliphatic/aromatic amine
  • Dialkylarylamine
  • Azepine
  • Aralkylamine
  • Imidolactam
  • Benzenoid
  • 2-imidazoline
  • Tertiary amine
  • Amidine
  • Carboxylic acid amidine
  • Azacycle
  • Organic 1,3-dipolar compound
  • Carboximidamide
  • Propargyl-type 1,3-dipolar organic compound
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Organic nitrogen compound
  • Organopnictogen compound
  • Amine
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Biological Properties
StatusDetected and Not Quantified
OriginExogenous
Cellular Locations
  • Membrane
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateSolid
AppearanceWhite powder.
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.77 g/LALOGPS
logP2.45ALOGPS
logP2.08ChemAxon
logS-2.5ALOGPS
pKa (Strongest Basic)9.25ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area27.63 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity70.79 m³·mol⁻¹ChemAxon
Polarizability26.42 ųChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0290000000-23e3aee24d428533696dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03e9-3920000000-7a5ade83017dd9e23744Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-02al-6900000000-08f094c00b778922f910Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0190000000-51e641efb456776bba70Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-2890000000-a312677f84dcac77fc32Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0007-5910000000-b3e4f9564fa2270dab7bSpectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of Toxicity Acts as a neurotransmitter mimic , having both excitatory and depressant effects, eventually blocking postsynaptic nicotinic receptors. (1)
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)No indication of carcinogenicity to humans (not listed by IARC).
Uses/SourcesNitromethylenes are used as pesticides. (1)
Minimum Risk LevelNot Available
Health EffectsNitromethylenes are neurotoxic. (1)
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 ID90522
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available