2-methyl-4-(2-phenyldiazen-1-yl)aniline

• ChemBase ID: 79007
• Molecular Formular: C13H13N3
• Molecular Mass: 211.26242
• Monoisotopic Mass: 211.11094743
• SMILES: N(=N\c1ccccc1)/c1ccc(c(c1)C)N
• Canonical SMILES: Nc1ccc(cc1C)/N=N/c1ccccc1
• InChI: InChI=1S/C13H13N3/c1-10-9-12(7-8-13(10)14)16-15-11-5-3-2-4-6-11/h2-9H,14H2,1H3
• InChIKey: ZQNCDLBRYKNRBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-4-(2-phenyldiazen-1-yl)aniline
• IUPAC Traditional name: 2-methyl-4-(2-phenyldiazen-1-yl)aniline
• Synonyms: 2-methyl-4-(2-phenyldiaz-1-enyl)aniline

Database IDs

• MDL Number: MFCD00828738
• PubChem SID: 162043770
• PubChem CID: 255016

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.0624046
• LogD (pH = 7.4): 4.0636196
• Log P: 4.063635
• Molar Refractivity: 70.1186 cm^3
• Polarizability: 24.482939 Å^3
• Polar Surface Area: 50.74 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true