1-[2-(aminomethyl)morpholin-4-yl]ethan-1-one

• ChemBase ID: 308626
• Molecular Formular: C7H14N2O2
• Molecular Mass: 158.19826
• Monoisotopic Mass: 158.1055277
• SMILES: N1(C(=O)C)CC(OCC1)CN
• Canonical SMILES: CC(=O)N1CC(CN)OCC1
• InChI: InChI=1S/C7H14N2O2/c1-6(10)9-2-3-11-7(4-8)5-9/h7H,2-5,8H2,1H3
• InChIKey: WEOXBHHRWCGBAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(aminomethyl)morpholin-4-yl]ethan-1-one
• IUPAC Traditional name: 1-[2-(aminomethyl)morpholin-4-yl]ethanone
• Synonyms: 1-(4-acetyl-2-morpholinyl)methanamine

Database IDs

• CAS Number: 182067-97-6
• MDL Number: MFCD09892296

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -4.454898
• LogD (pH = 7.4): -3.1740062
• Log P: -1.5386534
• Molar Refractivity: 40.9538 cm^3
• Polarizability: 16.35 Å^3
• Polar Surface Area: 55.56 Å^2