N-[2-(4-methoxyphenyl)ethyl]-1H-1,3-benzodiazol-2-amine

• ChemBase ID: 122970
• Molecular Formular: C16H17N3O
• Molecular Mass: 267.32568
• Monoisotopic Mass: 267.13716218
• SMILES: c1(nc2c([nH]1)cccc2)NCCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCNc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C16H17N3O/c1-20-13-8-6-12(7-9-13)10-11-17-16-18-14-4-2-3-5-15(14)19-16/h2-9H,10-11H2,1H3,(H2,17,18,19)
• InChIKey: BUDSAEGOXVMVFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4-methoxyphenyl)ethyl]-1H-1,3-benzodiazol-2-amine
• IUPAC Traditional name: N-[2-(4-methoxyphenyl)ethyl]-1H-1,3-benzodiazol-2-amine
• Synonyms: N-(4-methoxyphenethyl)-1H-benzo[d]imidazol-2-amine

Database IDs

• PubChem SID: 162217323
• PubChem CID: 28284425

CALCULATED PROPERTIES

• LogD (pH = 7.4): 3.1393507
• Log P: 3.2719953
• Molar Refractivity: 80.4664 cm^3
• Polarizability: 31.52974 Å^3
• Polar Surface Area: 49.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 12.430126
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.106325