4-methoxy-N-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]aniline

• ChemBase ID: 11372
• Molecular Formular: C16H17N3O
• Molecular Mass: 267.32568
• Monoisotopic Mass: 267.13716218
• SMILES: c1(nc2c(n1C)cccc2)CNc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)NCc1nc2c(n1C)cccc2
• InChI: InChI=1S/C16H17N3O/c1-19-15-6-4-3-5-14(15)18-16(19)11-17-12-7-9-13(20-2)10-8-12/h3-10,17H,11H2,1-2H3
• InChIKey: XTVNAPYDDICPMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxy-N-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]aniline
• IUPAC Traditional name: 4-methoxy-N-[(1-methyl-1,3-benzodiazol-2-yl)methyl]aniline
• Synonyms: (4-Methoxy-phenyl)-(1-methyl-1H-benzoimidazol-2-yl methyl)-amine

Database IDs

• MDL Number: MFCD01056111
• PubChem SID: 160974679
• PubChem CID: 797033

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4932673
• LogD (pH = 7.4): 2.5944602
• Log P: 2.5959265
• Molar Refractivity: 80.4618 cm^3
• Polarizability: 31.532093 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