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

• ChemBase ID: 29097
• Molecular Formular: C21H21N
• Molecular Mass: 287.39814
• Monoisotopic Mass: 287.16739968
• SMILES: c1(c(NCc2ccc(c3ccccc3)cc2)cccc1C)C
• Canonical SMILES: Cc1c(cccc1C)NCc1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C21H21N/c1-16-7-6-10-21(17(16)2)22-15-18-11-13-20(14-12-18)19-8-4-3-5-9-19/h3-14,22H,15H2,1-2H3
• InChIKey: LWSNMAVGUPEQSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD10687732
• PubChem SID: 160992404
• PubChem CID: 28308345

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 5.832155
• LogD (pH = 7.4): 5.8444066
• Log P: 5.8445654
• Molar Refractivity: 96.083 cm^3
• Polarizability: 37.609962 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