2-(2-aminophenyl)-2-methylpropanenitrile

• ChemBase ID: 289093
• Molecular Formular: C10H12N2
• Molecular Mass: 160.21568
• Monoisotopic Mass: 160.10004839
• SMILES: CC(C)(C#N)c1c(N)cccc1
• Canonical SMILES: N#CC(c1ccccc1N)(C)C
• InChI: InChI=1S/C10H12N2/c1-10(2,7-11)8-5-3-4-6-9(8)12/h3-6H,12H2,1-2H3
• InChIKey: UGRUQWUBYMBZKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-aminophenyl)-2-methylpropanenitrile
• IUPAC Traditional name: 2-(2-aminophenyl)-2-methylpropanenitrile
• Synonyms: 2-(2-Aminophenyl)-2-methylpropanenitrile

Database IDs

• CAS Number: 1314667-39-4
• PubChem SID: 180674624
• PubChem CID: 59934957

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9349589
• LogD (pH = 7.4): 1.9389663
• Log P: 1.9390177
• Molar Refractivity: 50.1208 cm^3
• Polarizability: 18.68182 Å^3
• Polar Surface Area: 49.81 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%