2-(dimethylamino)-2-(2-methylphenyl)acetonitrile

• ChemBase ID: 118352
• Molecular Formular: C11H14N2
• Molecular Mass: 174.24226
• Monoisotopic Mass: 174.11569846
• SMILES: C(c1c(C)cccc1)(C#N)N(C)C
• Canonical SMILES: N#CC(c1ccccc1C)N(C)C
• InChI: InChI=1S/C11H14N2/c1-9-6-4-5-7-10(9)11(8-12)13(2)3/h4-7,11H,1-3H3
• InChIKey: UMWULTFQMRIIIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(dimethylamino)-2-(2-methylphenyl)acetonitrile
• IUPAC Traditional name: 2-(dimethylamino)-2-(2-methylphenyl)acetonitrile
• Synonyms: (dimethylamino)(2-methylphenyl)acetonitrile

Database IDs

• MDL Number: MFCD10005089
• PubChem SID: 162102536
• PubChem CID: 13003971

CALCULATED PROPERTIES

• Acid pKa: 15.03543
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.004222
• LogD (pH = 7.4): 2.1733084
• Log P: 2.1759524
• Molar Refractivity: 54.4511 cm^3
• Polarizability: 20.844551 Å^3
• Polar Surface Area: 27.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.86

Product Information

• Purity: 95+%