2-{[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl](methyl)amino}-1-(morpholin-4-yl)ethan-1-one

• ChemBase ID: 186288
• Molecular Formular: C16H24N2O3
• Molecular Mass: 292.37336
• Monoisotopic Mass: 292.17869264
• SMILES: C(=O)(N1CCOCC1)CN([C@H]([C@H](c1ccccc1)O)C)C
• Canonical SMILES: C[C@@H]([C@H](c1ccccc1)O)N(CC(=O)N1CCOCC1)C
• InChI: InChI=1S/C16H24N2O3/c1-13(16(20)14-6-4-3-5-7-14)17(2)12-15(19)18-8-10-21-11-9-18/h3-7,13,16,20H,8-12H2,1-2H3/t13-,16+/m0/s1
• InChIKey: CGLMVMMFOQVREH-XJKSGUPXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl](methyl)amino}-1-(morpholin-4-yl)ethan-1-one
• IUPAC Traditional name: 2-{[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl](methyl)amino}-1-(morpholin-4-yl)ethanone

Database IDs

• PubChem SID: 164242198
• PubChem CID: 932887

CALCULATED PROPERTIES

• LogD (pH = 7.4): 0.3502153
• Log P: 0.60077506
• Molar Refractivity: 81.7567 cm^3
• Polarizability: 32.057953 Å^3
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 13.880697
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.1904134

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds