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

• ChemBase ID: 29318
• Molecular Formular: C21H21NO
• Molecular Mass: 303.39754
• Monoisotopic Mass: 303.1623143
• SMILES: N(c1ccc(OCc2ccccc2)cc1)Cc1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)CNc1ccc(cc1)OCc1ccccc1
• InChI: InChI=1S/C21H21NO/c1-17-6-5-9-19(14-17)15-22-20-10-12-21(13-11-20)23-16-18-7-3-2-4-8-18/h2-14,22H,15-16H2,1H3
• InChIKey: NJASAWNICXGDJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD10687923
• PubChem SID: 160992625
• PubChem CID: 28308619

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.148533
• LogD (pH = 7.4): 5.2492714
• Log P: 5.2507205
• Molar Refractivity: 96.9814 cm^3
• Polarizability: 36.851555 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false