2-(4-aminophenyl)-2-methylpropanenitrile

• ChemBase ID: 69186
• Molecular Formular: C10H12N2
• Molecular Mass: 160.21568
• Monoisotopic Mass: 160.10004839
• SMILES: C(#N)C(C)(C)c1ccc(cc1)N
• Canonical SMILES: N#CC(c1ccc(cc1)N)(C)C
• InChI: InChI=1S/C10H12N2/c1-10(2,7-11)8-3-5-9(12)6-4-8/h3-6H,12H2,1-2H3
• InChIKey: VXDPOGVDHHJTDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-aminophenyl)-2-methylpropanenitrile
• IUPAC Traditional name: 2-(4-aminophenyl)-2-methylpropanenitrile
• Synonyms: 2-(4-Aminophenyl)-2-methylpropanenitrile

Database IDs

• CAS Number: 115279-57-7
• MDL Number: MFCD09909912
• PubChem SID: 162034915
• PubChem CID: 10057801

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9158348
• LogD (pH = 7.4): 1.9387178
• Log P: 1.9390177
• Molar Refractivity: 50.1208 cm^3
• Polarizability: 18.681498 Å^3
• Polar Surface Area: 49.81 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 62 - 64°C
• Hydrophobicity(logP): 1.045

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%