1H-1,3-benzodiazol-2-yl(phenyl)methanamine hydrochloride

• ChemBase ID: 120712
• Molecular Formular: C14H14ClN3
• Molecular Mass: 259.73406
• Monoisotopic Mass: 259.08762514
• SMILES: c1(nc2c([nH]1)cccc2)C(c1ccccc1)N.Cl
• Canonical SMILES: NC(c1nc2c([nH]1)cccc2)c1ccccc1.Cl
• InChI: InChI=1S/C14H13N3.ClH/c15-13(10-6-2-1-3-7-10)14-16-11-8-4-5-9-12(11)17-14;/h1-9,13H,15H2,(H,16,17);1H
• InChIKey: KAEAPZAQKKHDRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H-1,3-benzodiazol-2-yl(phenyl)methanamine hydrochloride
• IUPAC Traditional name: 1H-1,3-benzodiazol-2-yl(phenyl)methanamine hydrochloride
• Synonyms: (1H-benzo[d]imidazol-2-yl)(phenyl)methanamine hydrochloride

Database IDs

• PubChem SID: 162215065
• PubChem CID: 51051839

CALCULATED PROPERTIES

• Acid pKa: 11.298922
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.2484658
• LogD (pH = 7.4): 1.9166824
• Log P: 2.3948684
• Molar Refractivity: 67.1268 cm^3
• Polarizability: 27.702171 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl