2-methyl-2-(phenylamino)propanenitrile

• ChemBase ID: 11377
• Molecular Formular: C10H12N2
• Molecular Mass: 160.21568
• Monoisotopic Mass: 160.10004839
• SMILES: N#CC(Nc1ccccc1)(C)C
• Canonical SMILES: N#CC(Nc1ccccc1)(C)C
• InChI: InChI=1S/C10H12N2/c1-10(2,8-11)12-9-6-4-3-5-7-9/h3-7,12H,1-2H3
• InChIKey: NCTOGJVAFQWQOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-2-(phenylamino)propanenitrile
• IUPAC Traditional name: 2-methyl-2-(phenylamino)propanenitrile
• Synonyms: 2-Methyl-2-(phenylamino)propionitrile; 2-methyl-2-(phenylamino)propanenitrile; 2-Methyl-2-phenylamino-propionitrile

Database IDs

• CAS Number: 2182-38-9
• MDL Number: MFCD00035943
• PubChem SID: 160974684
• PubChem CID: 75128

CALCULATED PROPERTIES

• Acid pKa: 14.872815
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9834291
• LogD (pH = 7.4): 1.9834856
• Log P: 1.9834863
• Molar Refractivity: 50.5229 cm^3
• Polarizability: 18.685568 Å^3
• Polar Surface Area: 35.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 89 - 91°C; 93 - 96 °C; 93-96°C
• Partition Coefficient: 1.753
• Hydrophobicity(logP): 1.378

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >97%; 95%; 95+%