2-[3-(benzyloxy)phenyl]-2-methylpropanenitrile

• ChemBase ID: 161888
• Molecular Formular: C17H17NO
• Molecular Mass: 251.32298
• Monoisotopic Mass: 251.13101417
• SMILES: c1ccc(cc1OCc1ccccc1)C(C)(C)C#N
• Canonical SMILES: N#CC(c1cccc(c1)OCc1ccccc1)(C)C
• InChI: InChI=1S/C17H17NO/c1-17(2,13-18)15-9-6-10-16(11-15)19-12-14-7-4-3-5-8-14/h3-11H,12H2,1-2H3
• InChIKey: IHDJVSQFPAEOLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(benzyloxy)phenyl]-2-methylpropanenitrile
• IUPAC Traditional name: 2-[3-(benzyloxy)phenyl]-2-methylpropanenitrile
• Synonyms: α,α-dimethyl-3-(phenylmethoxy)benzeneacetonitrile; 2-[3-(Benzyloxy)phenyl]-2-methylpropionitrile

Database IDs

• CAS Number: 70120-08-0
• PubChem SID: 162256023
• PubChem CID: 20496863

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.3347454
• LogD (pH = 7.4): 4.3347454
• Log P: 4.3347454
• Molar Refractivity: 76.4962 cm^3
• Polarizability: 29.671225 Å^3
• Polar Surface Area: 33.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate; Methanol
• Apperance: Orange Solid

DETAILS

Toronto Research Chemicals - B288205

Reagent used in the preparation of BACE inhibitors and protein kinase C ligands.