2-[(4-methoxyphenyl)amino]-2-methylpropanenitrile

• ChemBase ID: 65982
• Molecular Formular: C11H14N2O
• Molecular Mass: 190.24166
• Monoisotopic Mass: 190.11061308
• SMILES: N#CC(Nc1ccc(cc1)OC)(C)C
• Canonical SMILES: COc1ccc(cc1)NC(C#N)(C)C
• InChI: InChI=1S/C11H14N2O/c1-11(2,8-12)13-9-4-6-10(14-3)7-5-9/h4-7,13H,1-3H3
• InChIKey: JKMJJKBDBUNCSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-methoxyphenyl)amino]-2-methylpropanenitrile
• IUPAC Traditional name: 2-[(4-methoxyphenyl)amino]-2-methylpropanenitrile
• Synonyms: 2-[(4-Methoxyphenyl)amino]-2-methylpropanenitrile

Database IDs

• MDL Number: MFCD06254727
• PubChem SID: 162031721
• PubChem CID: 4738537

CALCULATED PROPERTIES

• Acid pKa: 16.056562
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8251847
• LogD (pH = 7.4): 1.8258071
• Log P: 1.825815
• Molar Refractivity: 56.9861 cm^3
• Polarizability: 21.190521 Å^3
• Polar Surface Area: 45.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 53 - 55 °C; 53-55°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >97%