7-(aminomethyl)-6-(2-chlorophenyl)-1-methyl-1H-1,3-benzodiazole-5-carbonitrile

• ChemBase ID: 4890
• Molecular Formular: C16H13ClN4
• Molecular Mass: 296.75422
• Monoisotopic Mass: 296.08287412
• SMILES: c12cc(C#N)c(c3ccccc3Cl)c(c1n(C)cn2)CN
• Canonical SMILES: NCc1c(c(C#N)cc2c1n(C)cn2)c1ccccc1Cl
• InChI: InChI=1S/C16H13ClN4/c1-21-9-20-14-6-10(7-18)15(12(8-19)16(14)21)11-4-2-3-5-13(11)17/h2-6,9H,8,19H2,1H3
• InChIKey: YJLVMTVZVJSNHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(aminomethyl)-6-(2-chlorophenyl)-1-methyl-1H-1,3-benzodiazole-5-carbonitrile
• IUPAC Traditional name: 7-(aminomethyl)-6-(2-chlorophenyl)-1-methyl-1,3-benzodiazole-5-carbonitrile
• Synonyms: 7-(aminomethyl)-6-(2-chlorophenyl)-1-methyl-1H-benzimidazole-5-carbonitrile

Database IDs

• PubChem SID: 160968322; 99443710
• PubChem CID: 11572962

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.4027998
• LogD (pH = 7.4): 0.46012238
• Log P: 2.7163148
• Molar Refractivity: 84.0012 cm^3
• Polarizability: 34.474075 Å^3
• Polar Surface Area: 67.63 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 2.42
• LOG S: -3.62
• Solubility (Water): 7.16e-02 g/l

DETAILS

DrugBank - DB07239

Drug information: experimental