N-[(4-methoxyphenyl)methyl]-3-methylaniline

• ChemBase ID: 29088
• Molecular Formular: C15H17NO
• Molecular Mass: 227.30158
• Monoisotopic Mass: 227.13101417
• SMILES: N(c1cc(ccc1)C)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CNc1cccc(c1)C
• InChI: InChI=1S/C15H17NO/c1-12-4-3-5-14(10-12)16-11-13-6-8-15(17-2)9-7-13/h3-10,16H,11H2,1-2H3
• InChIKey: WJBUQDJQMPWYEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-methoxyphenyl)methyl]-3-methylaniline
• IUPAC Traditional name: N-[(4-methoxyphenyl)methyl]-3-methylaniline
• Synonyms: N-(4-Methoxybenzyl)-3-methylaniline

Database IDs

• MDL Number: MFCD02040666
• PubChem SID: 160992395
• PubChem CID: 256365

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.5118475
• LogD (pH = 7.4): 3.526063
• Log P: 3.5262473
• Molar Refractivity: 72.3688 cm^3
• Polarizability: 27.219639 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