N-[(4-methoxyphenyl)methyl]-1,2-dimethyl-1H-1,3-benzodiazol-5-amine

• ChemBase ID: 12622
• Molecular Formular: C17H19N3O
• Molecular Mass: 281.35226
• Monoisotopic Mass: 281.15281224
• SMILES: c1(cc2c(cc1)n(c(n2)C)C)NCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CNc1ccc2c(c1)nc(n2C)C
• InChI: InChI=1S/C17H19N3O/c1-12-19-16-10-14(6-9-17(16)20(12)2)18-11-13-4-7-15(21-3)8-5-13/h4-10,18H,11H2,1-3H3
• InChIKey: JXCZXKMJBLPFEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-methoxyphenyl)methyl]-1,2-dimethyl-1H-1,3-benzodiazol-5-amine
• IUPAC Traditional name: N-[(4-methoxyphenyl)methyl]-1,2-dimethyl-1,3-benzodiazol-5-amine
• Synonyms: (1,2-Dimethyl-1H-benzoimidazol-5-yl)-(4-methoxy-benzyl)-amine

Database IDs

• CAS Number: 328559-09-7
• MDL Number: MFCD01832474
• PubChem SID: 160975929
• PubChem CID: 651468

CALCULATED PROPERTIES

• Acid pKa: 19.456106
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2908455
• LogD (pH = 7.4): 2.2403705
• Log P: 2.6458247
• Molar Refractivity: 85.5755 cm^3
• Polarizability: 33.286697 Å^3
• Polar Surface Area: 39.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false