2-(dimethylamino)-2-(2-methoxyphenyl)acetonitrile

• ChemBase ID: 118351
• Molecular Formular: C11H14N2O
• Molecular Mass: 190.24166
• Monoisotopic Mass: 190.11061308
• SMILES: c1(C(C#N)N(C)C)c(OC)cccc1
• Canonical SMILES: N#CC(c1ccccc1OC)N(C)C
• InChI: InChI=1S/C11H14N2O/c1-13(2)10(8-12)9-6-4-5-7-11(9)14-3/h4-7,10H,1-3H3
• InChIKey: RECARRVGJAKPSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD10005139
• PubChem SID: 162091166
• PubChem CID: 24276573

CALCULATED PROPERTIES

• Acid pKa: 14.3845415
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.475334
• LogD (pH = 7.4): 1.5044752
• Log P: 1.5048598
• Molar Refractivity: 55.8731 cm^3
• Polarizability: 21.575245 Å^3
• Polar Surface Area: 36.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.518

Product Information

• Purity: 95+%