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

• ChemBase ID: 28959
• Molecular Formular: C15H16ClN
• Molecular Mass: 245.74724
• Monoisotopic Mass: 245.0971272
• SMILES: c1(c(NCc2ccc(cc2)C)cccc1Cl)C
• Canonical SMILES: Cc1ccc(cc1)CNc1cccc(c1C)Cl
• InChI: InChI=1S/C15H16ClN/c1-11-6-8-13(9-7-11)10-17-15-5-3-4-14(16)12(15)2/h3-9,17H,10H2,1-2H3
• InChIKey: RJXYLUPDHLCAOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-2-methyl-N-[(4-methylphenyl)methyl]aniline
• IUPAC Traditional name: 3-chloro-2-methyl-N-[(4-methylphenyl)methyl]aniline
• Synonyms: 3-Chloro-2-methyl-N-(4-methylbenzyl)aniline

Database IDs

• MDL Number: MFCD03210667
• PubChem SID: 160992266
• PubChem CID: 23740726

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.797676
• LogD (pH = 7.4): 4.8013377
• Log P: 4.8013844
• Molar Refractivity: 75.7516 cm^3
• Polarizability: 28.308569 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false