4-benzylmorpholine-2-carboxamide

• ChemBase ID: 278672
• Molecular Formular: C12H16N2O2
• Molecular Mass: 220.26764
• Monoisotopic Mass: 220.12117776
• SMILES: C1(C(=O)N)CN(Cc2ccccc2)CCO1
• Canonical SMILES: NC(=O)C1OCCN(C1)Cc1ccccc1
• InChI: InChI=1S/C12H16N2O2/c13-12(15)11-9-14(6-7-16-11)8-10-4-2-1-3-5-10/h1-5,11H,6-9H2,(H2,13,15)
• InChIKey: VOXVOGIAHOCTAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-benzylmorpholine-2-carboxamide
• IUPAC Traditional name: 4-benzylmorpholine-2-carboxamide
• Synonyms: 4-benzylmorpholine-2-carboxamide

Database IDs

• MDL Number: MFCD20233497
• PubChem SID: 164334582
• PubChem CID: 49452552

CALCULATED PROPERTIES

• Acid pKa: 15.887847
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.0722373
• LogD (pH = 7.4): 0.38624728
• Log P: 0.5791391
• Molar Refractivity: 61.3273 cm^3
• Polarizability: 24.072248 Å^3
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.826

Product Information

• Purity: 95%