N-[(3,4-dimethoxyphenyl)methyl]-1H-1,3-benzodiazol-2-amine

• ChemBase ID: 122813
• Molecular Formular: C16H17N3O2
• Molecular Mass: 283.32508
• Monoisotopic Mass: 283.1320768
• SMILES: c1(nc2c([nH]1)cccc2)NCc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(CNc2nc3c([nH]2)cccc3)ccc1OC
• InChI: InChI=1S/C16H17N3O2/c1-20-14-8-7-11(9-15(14)21-2)10-17-16-18-12-5-3-4-6-13(12)19-16/h3-9H,10H2,1-2H3,(H2,17,18,19)
• InChIKey: QHKLFYCXUVPWAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3,4-dimethoxyphenyl)methyl]-1H-1,3-benzodiazol-2-amine
• IUPAC Traditional name: N-[(3,4-dimethoxyphenyl)methyl]-1H-1,3-benzodiazol-2-amine
• Synonyms: N-(3,4-dimethoxybenzyl)-1H-benzo[d]imidazol-2-amine

Database IDs

• PubChem SID: 162217166
• PubChem CID: 7342827

CALCULATED PROPERTIES

• Acid pKa: 12.401877
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.6731566
• LogD (pH = 7.4): 2.7004428
• Log P: 2.8256626
• Molar Refractivity: 82.1746 cm^3
• Polarizability: 32.2551 Å^3
• Polar Surface Area: 59.17 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true