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

• ChemBase ID: 53475
• Molecular Formular: C13H17NO2
• Molecular Mass: 219.27958
• Monoisotopic Mass: 219.12592879
• SMILES: c1(cc(c(cc1)OC)OC)C(C#N)C(C)C
• Canonical SMILES: N#CC(c1ccc(c(c1)OC)OC)C(C)C
• InChI: InChI=1S/C13H17NO2/c1-9(2)11(8-14)10-5-6-12(15-3)13(7-10)16-4/h5-7,9,11H,1-4H3
• InChIKey: NFXAXMOAVPLEBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 20850-49-1
• MDL Number: MFCD00800230
• PubChem SID: 162058238
• PubChem CID: 89396

CALCULATED PROPERTIES

• Acid pKa: 15.506068
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.6281745
• LogD (pH = 7.4): 2.6281745
• Log P: 2.6281745
• Molar Refractivity: 62.9954 cm^3
• Polarizability: 24.40783 Å^3
• Polar Surface Area: 42.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false