2-(4-chlorophenyl)-2-(2,2-dimethylmorpholin-4-yl)acetonitrile

• ChemBase ID: 270225
• Molecular Formular: C14H17ClN2O
• Molecular Mass: 264.75058
• Monoisotopic Mass: 264.10294085
• SMILES: N1(C(C#N)c2ccc(cc2)Cl)CC(OCC1)(C)C
• Canonical SMILES: N#CC(c1ccc(cc1)Cl)N1CCOC(C1)(C)C
• InChI: InChI=1S/C14H17ClN2O/c1-14(2)10-17(7-8-18-14)13(9-16)11-3-5-12(15)6-4-11/h3-6,13H,7-8,10H2,1-2H3
• InChIKey: PKFNACDCOLCOPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-chlorophenyl)-2-(2,2-dimethylmorpholin-4-yl)acetonitrile
• IUPAC Traditional name: 2-(4-chlorophenyl)-2-(2,2-dimethylmorpholin-4-yl)acetonitrile
• Synonyms: 2-(4-chlorophenyl)-2-(2,2-dimethylmorpholin-4-yl)acetonitrile

Database IDs

• MDL Number: MFCD17167236
• PubChem SID: 164326135
• PubChem CID: 50987577

CALCULATED PROPERTIES

• Acid pKa: 14.578778
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.7438498
• LogD (pH = 7.4): 2.7452095
• Log P: 2.7452269
• Molar Refractivity: 72.3462 cm^3
• Polarizability: 28.250042 Å^3
• Polar Surface Area: 36.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.108

Product Information

• Purity: 95%