1-N-[(2-methylphenyl)methyl]benzene-1,2-diamine

• ChemBase ID: 246857
• Molecular Formular: C14H16N2
• Molecular Mass: 212.29024
• Monoisotopic Mass: 212.13134852
• SMILES: N(c1c(N)cccc1)Cc1c(C)cccc1
• Canonical SMILES: Cc1ccccc1CNc1ccccc1N
• InChI: InChI=1S/C14H16N2/c1-11-6-2-3-7-12(11)10-16-14-9-5-4-8-13(14)15/h2-9,16H,10,15H2,1H3
• InChIKey: MHGXYBDXVPPMGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-N-[(2-methylphenyl)methyl]benzene-1,2-diamine
• IUPAC Traditional name: 1-N-[(2-methylphenyl)methyl]benzene-1,2-diamine
• Synonyms: 1-N-[(2-methylphenyl)methyl]benzene-1,2-diamine

Database IDs

• MDL Number: MFCD12783973
• PubChem SID: 164302767
• PubChem CID: 60903784

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.8171303
• LogD (pH = 7.4): 2.8544946
• Log P: 2.8549924
• Molar Refractivity: 70.606 cm^3
• Polarizability: 25.85864 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 71 - 73°C
• Hydrophobicity(logP): 2.311

Product Information

• Purity: 95%