1-N-methyl-1-N-phenylbenzene-1,2-diamine

• ChemBase ID: 258458
• Molecular Formular: C13H14N2
• Molecular Mass: 198.26366
• Monoisotopic Mass: 198.11569846
• SMILES: N(c1c(N)cccc1)(c1ccccc1)C
• Canonical SMILES: Nc1ccccc1N(c1ccccc1)C
• InChI: InChI=1S/C13H14N2/c1-15(11-7-3-2-4-8-11)13-10-6-5-9-12(13)14/h2-10H,14H2,1H3
• InChIKey: PUSPDVXRRIWYJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-N-methyl-1-N-phenylbenzene-1,2-diamine
• IUPAC Traditional name: 1-N-methyl-1-N-phenylbenzene-1,2-diamine
• Synonyms: N-(2-aminophenyl)-N-methyl-N-phenylamine

Database IDs

• CAS Number: 50374-92-0
• MDL Number: MFCD09043228
• PubChem SID: 164314368
• PubChem CID: 10774342

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.8031344
• LogD (pH = 7.4): 2.807861
• Log P: 2.8079216
• Molar Refractivity: 64.1413 cm^3
• Polarizability: 24.09137 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.849

Product Information

• Purity: 95%