2-cyano-N-[4-(morpholin-4-yl)phenyl]acetamide

• ChemBase ID: 231284
• Molecular Formular: C13H15N3O2
• Molecular Mass: 245.2771
• Monoisotopic Mass: 245.11642674
• SMILES: N1(c2ccc(NC(=O)CC#N)cc2)CCOCC1
• Canonical SMILES: N#CCC(=O)Nc1ccc(cc1)N1CCOCC1
• InChI: InChI=1S/C13H15N3O2/c14-6-5-13(17)15-11-1-3-12(4-2-11)16-7-9-18-10-8-16/h1-4H,5,7-10H2,(H,15,17)
• InChIKey: ZHVLIQVUAGHPCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyano-N-[4-(morpholin-4-yl)phenyl]acetamide
• IUPAC Traditional name: 2-cyano-N-[4-(morpholin-4-yl)phenyl]acetamide
• Synonyms: 2-Cyano-N-(4-morpholin-4-yl-phenyl)-acetamide

Database IDs

• MDL Number: MFCD03980957
• PubChem SID: 164287194
• PubChem CID: 2437295

CALCULATED PROPERTIES

• Acid pKa: 9.056564
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0505415
• LogD (pH = 7.4): 1.0412132
• Log P: 1.050677
• Molar Refractivity: 69.7475 cm^3
• Polarizability: 25.378332 Å^3
• Polar Surface Area: 65.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.254

Product Information

• Purity: 95%