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

• ChemBase ID: 28966
• Molecular Formular: C16H18ClN
• Molecular Mass: 259.77382
• Monoisotopic Mass: 259.11277726
• SMILES: c1(c(NCCc2c(C)cccc2)cccc1Cl)C
• Canonical SMILES: Cc1ccccc1CCNc1cccc(c1C)Cl
• InChI: InChI=1S/C16H18ClN/c1-12-6-3-4-7-14(12)10-11-18-16-9-5-8-15(17)13(16)2/h3-9,18H,10-11H2,1-2H3
• InChIKey: ITHKDGAIETYFHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD10687630
• PubChem SID: 160992273
• PubChem CID: 28308127

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 5.0584693
• LogD (pH = 7.4): 5.0896335
• Log P: 5.090046
• Molar Refractivity: 80.5066 cm^3
• Polarizability: 30.077915 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