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

• ChemBase ID: 120962
• Molecular Formular: C16H19Cl2N3
• Molecular Mass: 324.24816
• Monoisotopic Mass: 323.09560298
• SMILES: c1(nc2c(n1CCN)cccc2)Cc1ccccc1.Cl.Cl
• Canonical SMILES: NCCn1c(Cc2ccccc2)nc2c1cccc2.Cl.Cl
• InChI: InChI=1S/C16H17N3.2ClH/c17-10-11-19-15-9-5-4-8-14(15)18-16(19)12-13-6-2-1-3-7-13;;/h1-9H,10-12,17H2;2*1H
• InChIKey: NPUWDFLRHTVDPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162215315
• PubChem CID: 71308029

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.7525773
• LogD (pH = 7.4): 0.42002633
• Log P: 2.6436007
• Molar Refractivity: 76.9776 cm^3
• Polarizability: 31.229982 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: 2 HCl