3-(3,4-dimethylphenyl)aniline

• ChemBase ID: 19404
• Molecular Formular: C14H15N
• Molecular Mass: 197.2756
• Monoisotopic Mass: 197.12044949
• SMILES: c1(cc(c(cc1)C)C)c1cc(N)ccc1
• Canonical SMILES: Nc1cccc(c1)c1ccc(c(c1)C)C
• InChI: InChI=1S/C14H15N/c1-10-6-7-13(8-11(10)2)12-4-3-5-14(15)9-12/h3-9H,15H2,1-2H3
• InChIKey: HDZFUSLSIHQFOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3,4-dimethylphenyl)aniline
• IUPAC Traditional name: 3-(3,4-dimethylphenyl)aniline
• Synonyms: 3',4'-Dimethyl[1,1'-biphenyl]-3-amine

Database IDs

• MDL Number: MFCD04117436
• PubChem SID: 160982711
• PubChem CID: 2758550

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.7877219
• LogD (pH = 7.4): 3.817988
• Log P: 3.818388
• Molar Refractivity: 65.977 cm^3
• Polarizability: 26.118568 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false