2-amino-1-(2-phenylmorpholin-4-yl)ethan-1-one

• ChemBase ID: 118408
• Molecular Formular: C12H16N2O2
• Molecular Mass: 220.26764
• Monoisotopic Mass: 220.12117776
• SMILES: N1(C(=O)CN)CC(OCC1)c1ccccc1
• Canonical SMILES: NCC(=O)N1CCOC(C1)c1ccccc1
• InChI: InChI=1S/C12H16N2O2/c13-8-12(15)14-6-7-16-11(9-14)10-4-2-1-3-5-10/h1-5,11H,6-9,13H2
• InChIKey: BQFUOARICDRDTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-1-(2-phenylmorpholin-4-yl)ethan-1-one
• IUPAC Traditional name: 2-amino-1-(2-phenylmorpholin-4-yl)ethanone
• Synonyms: [2-oxo-2-(2-phenylmorpholin-4-yl)ethyl]amine

Database IDs

• MDL Number: MFCD11987150
• PubChem SID: 162091191
• PubChem CID: 44116917

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.429184
• LogD (pH = 7.4): -0.74508834
• Log P: 0.058673695
• Molar Refractivity: 60.9763 cm^3
• Polarizability: 24.06984 Å^3
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.173

Product Information

• Purity: 95+%