1-N-(3-methylphenyl)benzene-1,2-diamine

• ChemBase ID: 78227
• Molecular Formular: C13H14N2
• Molecular Mass: 198.26366
• Monoisotopic Mass: 198.11569846
• SMILES: N(c1ccccc1N)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)Nc1ccccc1N
• InChI: InChI=1S/C13H14N2/c1-10-5-4-6-11(9-10)15-13-8-3-2-7-12(13)14/h2-9,15H,14H2,1H3
• InChIKey: MKWLGVQXOJRYGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-N-(3-methylphenyl)benzene-1,2-diamine
• IUPAC Traditional name: 1-N-(3-methylphenyl)benzene-1,2-diamine
• Synonyms: N-(2-Aminophenyl)-N-(3-methylphenyl)amine

Database IDs

• PubChem SID: 162104444
• PubChem CID: 40425440

CALCULATED PROPERTIES

• Acid pKa: 19.70791
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.0918972
• LogD (pH = 7.4): 3.097594
• Log P: 3.097667
• Molar Refractivity: 64.2858 cm^3
• Polarizability: 24.011847 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true