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

• ChemBase ID: 122790
• Molecular Formular: C16H19Cl2N3
• Molecular Mass: 324.24816
• Monoisotopic Mass: 323.09560298
• SMILES: n1c(n(c2c1cc(cc2)N)C)CCc1ccccc1.Cl.Cl
• Canonical SMILES: Nc1ccc2c(c1)nc(n2C)CCc1ccccc1.Cl.Cl
• InChI: InChI=1S/C16H17N3.2ClH/c1-19-15-9-8-13(17)11-14(15)18-16(19)10-7-12-5-3-2-4-6-12;;/h2-6,8-9,11H,7,10,17H2,1H3;2*1H
• InChIKey: XBYNNCVQEHSBAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162217143
• PubChem CID: 45370150

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7147393
• LogD (pH = 7.4): 2.694488
• Log P: 3.0562272
• Molar Refractivity: 78.3292 cm^3
• Polarizability: 30.734343 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: 2 HCl