2-(3-aminophenoxy)-1-(morpholin-4-yl)ethan-1-one

• ChemBase ID: 55960
• Molecular Formular: C12H16N2O3
• Molecular Mass: 236.26704
• Monoisotopic Mass: 236.11609238
• SMILES: N1(C(=O)COc2cc(N)ccc2)CCOCC1
• Canonical SMILES: Nc1cccc(c1)OCC(=O)N1CCOCC1
• InChI: InChI=1S/C12H16N2O3/c13-10-2-1-3-11(8-10)17-9-12(15)14-4-6-16-7-5-14/h1-3,8H,4-7,9,13H2
• InChIKey: SQKMJEPQICGMPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-aminophenoxy)-1-(morpholin-4-yl)ethan-1-one
• IUPAC Traditional name: 2-(3-aminophenoxy)-1-(morpholin-4-yl)ethanone
• Synonyms: [3-(2-Morpholin-4-yl-2-oxoethoxy)phenyl]amine; 3-[2-(4-morpholinyl)-2-oxoethoxy]aniline

Database IDs

• CAS Number: 184944-87-4
• MDL Number: MFCD03768367
• PubChem SID: 162060723
• PubChem CID: 713098

CALCULATED PROPERTIES

• Acid pKa: 16.544159
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.12372039
• LogD (pH = 7.4): -0.11358975
• Log P: -0.11345903
• Molar Refractivity: 63.9963 cm^3
• Polarizability: 24.391611 Å^3
• Polar Surface Area: 64.79 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false