2-methoxy-N-[(4-phenylphenyl)methyl]aniline

• ChemBase ID: 29122
• Molecular Formular: C20H19NO
• Molecular Mass: 289.37096
• Monoisotopic Mass: 289.14666423
• SMILES: N(c1c(OC)cccc1)Cc1ccc(c2ccccc2)cc1
• Canonical SMILES: COc1ccccc1NCc1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C20H19NO/c1-22-20-10-6-5-9-19(20)21-15-16-11-13-18(14-12-16)17-7-3-2-4-8-17/h2-14,21H,15H2,1H3
• InChIKey: BJKXKTHBQIQDOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-N-[(4-phenylphenyl)methyl]aniline
• IUPAC Traditional name: 2-methoxy-N-[(4-phenylphenyl)methyl]aniline
• Synonyms: N-([1,1'-Biphenyl]-4-ylmethyl)-2-methoxyaniline

Database IDs

• MDL Number: MFCD10687751
• PubChem SID: 160992429
• PubChem CID: 28308373

CALCULATED PROPERTIES

• Acid pKa: 19.049807
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.635288
• LogD (pH = 7.4): 4.6597304
• Log P: 4.6600513
• Molar Refractivity: 92.4638 cm^3
• Polarizability: 36.51981 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false