4-ethoxy-N-[(4-phenylphenyl)methyl]aniline

• ChemBase ID: 28836
• Molecular Formular: C21H21NO
• Molecular Mass: 303.39754
• Monoisotopic Mass: 303.1623143
• SMILES: c1(c2ccccc2)ccc(CNc2ccc(cc2)OCC)cc1
• Canonical SMILES: CCOc1ccc(cc1)NCc1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C21H21NO/c1-2-23-21-14-12-20(13-15-21)22-16-17-8-10-19(11-9-17)18-6-4-3-5-7-18/h3-15,22H,2,16H2,1H3
• InChIKey: DRPNVIZDGIYAOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03210586
• PubChem SID: 160992143
• PubChem CID: 24073685

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.9101553
• LogD (pH = 7.4): 5.015338
• Log P: 5.016859
• Molar Refractivity: 97.2124 cm^3
• Polarizability: 38.364067 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