4-benzyl-N-methylmorpholine-2-carboxamide

• ChemBase ID: 248981
• Molecular Formular: C13H18N2O2
• Molecular Mass: 234.29422
• Monoisotopic Mass: 234.13682783
• SMILES: C1(C(=O)NC)CN(Cc2ccccc2)CCO1
• Canonical SMILES: CNC(=O)C1OCCN(C1)Cc1ccccc1
• InChI: InChI=1S/C13H18N2O2/c1-14-13(16)12-10-15(7-8-17-12)9-11-5-3-2-4-6-11/h2-6,12H,7-10H2,1H3,(H,14,16)
• InChIKey: GNALSHTYAZAZIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-benzyl-N-methylmorpholine-2-carboxamide
• IUPAC Traditional name: 4-benzyl-N-methylmorpholine-2-carboxamide
• Synonyms: 4-benzyl-N-methylmorpholine-2-carboxamide

Database IDs

• PubChem SID: 164304891
• PubChem CID: 71758628

CALCULATED PROPERTIES

• Acid pKa: 15.502104
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.8371308
• LogD (pH = 7.4): 0.6141376
• Log P: 0.8028152
• Molar Refractivity: 66.224 cm^3
• Polarizability: 25.913061 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 113 - 115°C
• Hydrophobicity(logP): 1.175

Product Information

• Purity: 95%