2-(1H-1,3-benzodiazol-2-yl)-1-(4-chlorophenyl)ethan-1-amine dihydrochloride

• ChemBase ID: 120713
• Molecular Formular: C15H16Cl3N3
• Molecular Mass: 344.66664
• Monoisotopic Mass: 343.04098057
• SMILES: c1(nc2c([nH]1)cccc2)CC(c1ccc(cc1)Cl)N.Cl.Cl
• Canonical SMILES: Clc1ccc(cc1)C(Cc1nc2c([nH]1)cccc2)N.Cl.Cl
• InChI: InChI=1S/C15H14ClN3.2ClH/c16-11-7-5-10(6-8-11)12(17)9-15-18-13-3-1-2-4-14(13)19-15;;/h1-8,12H,9,17H2,(H,18,19);2*1H
• InChIKey: XNZMZLPKUSZDCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-1,3-benzodiazol-2-yl)-1-(4-chlorophenyl)ethan-1-amine dihydrochloride
• IUPAC Traditional name: 2-(1H-1,3-benzodiazol-2-yl)-1-(4-chlorophenyl)ethanamine dihydrochloride
• Synonyms: 2-(1H-benzo[d]imidazol-2-yl)-1-(4-chlorophenyl)ethanamine dihydrochloride

Database IDs

• PubChem SID: 162215066
• PubChem CID: 44667309

CALCULATED PROPERTIES

• Molar Refractivity: 76.5559 cm^3
• Polarizability: 31.251911 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 12.375923
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.20580974
• LogD (pH = 7.4): 1.0132953
• Log P: 3.0837364

PROPERTIES

Product Information

• Salt Data: 2 HCl