2-(3,4-dimethoxyphenyl)-2-methylpropanenitrile

• ChemBase ID: 236656
• Molecular Formular: C12H15NO2
• Molecular Mass: 205.253
• Monoisotopic Mass: 205.11027873
• SMILES: N#CC(c1cc(c(cc1)OC)OC)(C)C
• Canonical SMILES: N#CC(c1ccc(c(c1)OC)OC)(C)C
• InChI: InChI=1S/C12H15NO2/c1-12(2,8-13)9-5-6-10(14-3)11(7-9)15-4/h5-7H,1-4H3
• InChIKey: OEWDSMNBHDNSTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,4-dimethoxyphenyl)-2-methylpropanenitrile
• IUPAC Traditional name: 2-(3,4-dimethoxyphenyl)-2-methylpropanenitrile
• Synonyms: 2-(3,4-dimethoxyphenyl)-2-methylpropanenitrile

Database IDs

• MDL Number: MFCD11036594
• PubChem SID: 164292566
• PubChem CID: 10219898

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.452601
• LogD (pH = 7.4): 2.452601
• Log P: 2.452601
• Molar Refractivity: 58.3468 cm^3
• Polarizability: 22.5661 Å^3
• Polar Surface Area: 42.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.93

Product Information

• Purity: 95%