2-(2-phenylethyl)-1H-1,3-benzodiazol-5-amine dihydrochloride

• ChemBase ID: 122738
• Molecular Formular: C15H17Cl2N3
• Molecular Mass: 310.22158
• Monoisotopic Mass: 309.07995292
• SMILES: n1c([nH]c2c1cc(N)cc2)CCc1ccccc1.Cl.Cl
• Canonical SMILES: Nc1ccc2c(c1)nc([nH]2)CCc1ccccc1.Cl.Cl
• InChI: InChI=1S/C15H15N3.2ClH/c16-12-7-8-13-14(10-12)18-15(17-13)9-6-11-4-2-1-3-5-11;;/h1-5,7-8,10H,6,9,16H2,(H,17,18);2*1H
• InChIKey: MCSKWFWBQIUZOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-phenylethyl)-1H-1,3-benzodiazol-5-amine dihydrochloride
• IUPAC Traditional name: 2-(2-phenylethyl)-1H-1,3-benzodiazol-5-amine dihydrochloride
• Synonyms: 2-phenethyl-1H-benzo[d]imidazol-5-amine dihydrochloride

Database IDs

• PubChem SID: 162217091
• PubChem CID: 44120415

CALCULATED PROPERTIES

• Acid pKa: 13.509168
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.4694602
• LogD (pH = 7.4): 2.395832
• Log P: 2.8325512
• Molar Refractivity: 73.4325 cm^3
• Polarizability: 28.972347 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