2,6-dimethyl-N-(2-methylphenyl)aniline

• ChemBase ID: 796580
• Molecular Formular: C15H17N
• Molecular Mass: 211.30218
• Monoisotopic Mass: 211.13609955
• SMILES: N(c1c(cccc1C)C)c1c(cccc1)C
• Canonical SMILES: Cc1ccccc1Nc1c(C)cccc1C
• InChI: InChI=1S/C15H17N/c1-11-7-4-5-10-14(11)16-15-12(2)8-6-9-13(15)3/h4-10,16H,1-3H3
• InChIKey: XBJADZKTEUBHBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dimethyl-N-(2-methylphenyl)aniline
• IUPAC Traditional name: 2,6-dimethyl-N-(2-methylphenyl)aniline
• Synonyms: 2,6-DiMethyl-N-(o-tolyl)aniline

Database IDs

• CAS Number: 68014-57-3

CALCULATED PROPERTIES

• Acid pKa: 19.650518
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.953429
• LogD (pH = 7.4): 4.953436
• Log P: 4.953436
• Molar Refractivity: 69.6678 cm^3
• Polarizability: 26.43453 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 96%