N-[(4-chlorophenyl)methyl]-2,4,6-trimethylaniline

• ChemBase ID: 28883
• Molecular Formular: C16H18ClN
• Molecular Mass: 259.77382
• Monoisotopic Mass: 259.11277726
• SMILES: c1(NCc2ccc(Cl)cc2)c(cc(cc1C)C)C
• Canonical SMILES: Cc1cc(C)c(c(c1)C)NCc1ccc(cc1)Cl
• InChI: InChI=1S/C16H18ClN/c1-11-8-12(2)16(13(3)9-11)18-10-14-4-6-15(17)7-5-14/h4-9,18H,10H2,1-3H3
• InChIKey: AVBFLNSFMNVMNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-chlorophenyl)methyl]-2,4,6-trimethylaniline
• IUPAC Traditional name: N-[(4-chlorophenyl)methyl]-2,4,6-trimethylaniline
• Synonyms: N-(4-Chlorobenzyl)-2,4,6-trimethylaniline

Database IDs

• MDL Number: MFCD03210847
• PubChem SID: 160992190
• PubChem CID: 23847488

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 5.291717
• LogD (pH = 7.4): 5.3145075
• Log P: 5.314806
• Molar Refractivity: 80.7928 cm^3
• Polarizability: 30.073112 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false