2-methyl-2-[(4-methylphenyl)amino]propanenitrile

• ChemBase ID: 66050
• Molecular Formular: C11H14N2
• Molecular Mass: 174.24226
• Monoisotopic Mass: 174.11569846
• SMILES: N#CC(Nc1ccc(cc1)C)(C)C
• Canonical SMILES: N#CC(Nc1ccc(cc1)C)(C)C
• InChI: InChI=1S/C11H14N2/c1-9-4-6-10(7-5-9)13-11(2,3)8-12/h4-7,13H,1-3H3
• InChIKey: PGYLXQINAHJFEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-2-[(4-methylphenyl)amino]propanenitrile
• IUPAC Traditional name: 2-methyl-2-[(4-methylphenyl)amino]propanenitrile
• Synonyms: 2-Methyl-2-[(4-methylphenyl)amino]propanenitrile

Database IDs

• CAS Number: 101568-43-8
• MDL Number: MFCD00719068
• PubChem SID: 162031789
• PubChem CID: 21239243

CALCULATED PROPERTIES

• Acid pKa: 15.41471
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.4967518
• LogD (pH = 7.4): 2.4969056
• Log P: 2.4969077
• Molar Refractivity: 55.5641 cm^3
• Polarizability: 20.450785 Å^3
• Polar Surface Area: 35.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 77 - 80 °C; 77-80°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >97%