2-{[(4-methoxyphenyl)methyl]amino}-2-methylpropanenitrile

• ChemBase ID: 112921
• Molecular Formular: C12H16N2O
• Molecular Mass: 204.26824
• Monoisotopic Mass: 204.12626314
• SMILES: N#CC(NCc1ccc(cc1)OC)(C)C
• Canonical SMILES: COc1ccc(cc1)CNC(C#N)(C)C
• InChI: InChI=1S/C12H16N2O/c1-12(2,9-13)14-8-10-4-6-11(15-3)7-5-10/h4-7,14H,8H2,1-3H3
• InChIKey: XUVWKFPOLSTBFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 68220-83-7
• MDL Number: MFCD10014481
• PubChem SID: 162098273
• PubChem CID: 12426482

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7014999
• LogD (pH = 7.4): 1.9080003
• Log P: 1.9113857
• Molar Refractivity: 60.0403 cm^3
• Polarizability: 23.421463 Å^3
• Polar Surface Area: 45.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 67 - 70 °C

Product Information

• Purity: >95%