1-(1H-1,3-benzodiazol-2-yl)-2-phenylethan-1-amine dihydrochloride

• ChemBase ID: 120711
• Molecular Formular: C15H17Cl2N3
• Molecular Mass: 310.22158
• Monoisotopic Mass: 309.07995292
• SMILES: c1(nc2c([nH]1)cccc2)C(Cc1ccccc1)N.Cl.Cl
• Canonical SMILES: NC(c1nc2c([nH]1)cccc2)Cc1ccccc1.Cl.Cl
• InChI: InChI=1S/C15H15N3.2ClH/c16-12(10-11-6-2-1-3-7-11)15-17-13-8-4-5-9-14(13)18-15;;/h1-9,12H,10,16H2,(H,17,18);2*1H
• InChIKey: GXDDHNSXNSJJAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1H-1,3-benzodiazol-2-yl)-2-phenylethan-1-amine dihydrochloride
• IUPAC Traditional name: 1-(1H-1,3-benzodiazol-2-yl)-2-phenylethanamine dihydrochloride
• Synonyms: 1-(1H-benzo[d]imidazol-2-yl)-2-phenylethanamine dihydrochloride

Database IDs

• PubChem SID: 162215064
• PubChem CID: 44667664

CALCULATED PROPERTIES

• Acid pKa: 11.403517
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.06340783
• LogD (pH = 7.4): 1.7091526
• Log P: 2.6835296
• Molar Refractivity: 71.8818 cm^3
• Polarizability: 29.471188 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: 2 HCl