1-(4-chlorobutyl)-2-phenyl-1H-1,3-benzodiazole hydrochloride

• ChemBase ID: 86829
• Molecular Formular: C17H18Cl2N2
• Molecular Mass: 321.24422
• Monoisotopic Mass: 320.08470395
• SMILES: n1c(c2ccccc2)n(c2ccccc12)CCCCCl.Cl
• Canonical SMILES: ClCCCCn1c(nc2c1cccc2)c1ccccc1.Cl
• InChI: InChI=1S/C17H17ClN2.ClH/c18-12-6-7-13-20-16-11-5-4-10-15(16)19-17(20)14-8-2-1-3-9-14;/h1-5,8-11H,6-7,12-13H2;1H
• InChIKey: QGBKUMVNIHHFEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-chlorobutyl)-2-phenyl-1H-1,3-benzodiazole hydrochloride
• IUPAC Traditional name: 1-(4-chlorobutyl)-2-phenyl-1,3-benzodiazole hydrochloride
• Synonyms: 1-(4-chlorobutyl)-2-phenyl-1H-benzimidazole hydrochloride

Database IDs

• MDL Number: MFCD02180848
• PubChem SID: 162073945
• PubChem CID: 44119315

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.6352253
• LogD (pH = 7.4): 4.7480965
• Log P: 4.7497625
• Molar Refractivity: 93.8201 cm^3
• Polarizability: 34.077435 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true