3,4-dimethyl-N-phenylaniline

• ChemBase ID: 69831
• Molecular Formular: C14H15N
• Molecular Mass: 197.2756
• Monoisotopic Mass: 197.12044949
• SMILES: N(c1cc(c(cc1)C)C)c1ccccc1
• Canonical SMILES: Cc1ccc(cc1C)Nc1ccccc1
• InChI: InChI=1S/C14H15N/c1-11-8-9-14(10-12(11)2)15-13-6-4-3-5-7-13/h3-10,15H,1-2H3
• InChIKey: ACWJKFBBRPYPLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-dimethyl-N-phenylaniline
• IUPAC Traditional name: 3,4-dimethyl-N-phenylaniline
• Synonyms: 3,4-Dimethyldiphenylamine; 3,4-dimethyl-n-phenyl-benzenamine

Database IDs

• CAS Number: 17802-36-7
• MDL Number: MFCD03093248
• PubChem SID: 162035556
• PubChem CID: 14958605

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.4399853
• LogD (pH = 7.4): 4.440014
• Log P: 4.4400144
• Molar Refractivity: 64.6266 cm^3
• Polarizability: 24.668213 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%