3-chloro-2-methyl-N-[(4-phenylphenyl)methyl]aniline

• ChemBase ID: 28953
• Molecular Formular: C20H18ClN
• Molecular Mass: 307.81662
• Monoisotopic Mass: 307.11277726
• SMILES: c1(c(NCc2ccc(c3ccccc3)cc2)cccc1Cl)C
• Canonical SMILES: Cc1c(cccc1Cl)NCc1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C20H18ClN/c1-15-19(21)8-5-9-20(15)22-14-16-10-12-18(13-11-16)17-6-3-2-4-7-17/h2-13,22H,14H2,1H3
• InChIKey: AICNXFKPKQTTOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-2-methyl-N-[(4-phenylphenyl)methyl]aniline
• IUPAC Traditional name: 3-chloro-2-methyl-N-[(4-phenylphenyl)methyl]aniline
• Synonyms: N-([1,1'-Biphenyl]-4-ylmethyl)-3-chloro-2-methylaniline

Database IDs

• MDL Number: MFCD03210597
• PubChem SID: 160992260
• PubChem CID: 23847321

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 5.9314804
• LogD (pH = 7.4): 5.9351416
• Log P: 5.9351883
• Molar Refractivity: 95.8466 cm^3
• Polarizability: 37.584385 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false