4-methoxy-N-[(3-methylphenyl)methyl]aniline

• ChemBase ID: 28872
• Molecular Formular: C15H17NO
• Molecular Mass: 227.30158
• Monoisotopic Mass: 227.13101417
• SMILES: N(c1ccc(cc1)OC)Cc1cc(ccc1)C
• Canonical SMILES: COc1ccc(cc1)NCc1cccc(c1)C
• InChI: InChI=1S/C15H17NO/c1-12-4-3-5-13(10-12)11-16-14-6-8-15(17-2)9-7-14/h3-10,16H,11H2,1-2H3
• InChIKey: MJEHRQDWYGEZKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxy-N-[(3-methylphenyl)methyl]aniline
• IUPAC Traditional name: 4-methoxy-N-[(3-methylphenyl)methyl]aniline
• Synonyms: 4-Methoxy-N-(3-methylbenzyl)aniline

Database IDs

• MDL Number: MFCD03210608
• PubChem SID: 160992179
• PubChem CID: 23761996

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.4169242
• LogD (pH = 7.4): 3.5246837
• Log P: 3.5262473
• Molar Refractivity: 72.3688 cm^3
• Polarizability: 27.218708 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false