2-(4-amino-2,6-dimethylphenoxy)-1-(morpholin-4-yl)ethan-1-one

• ChemBase ID: 55957
• Molecular Formular: C14H20N2O3
• Molecular Mass: 264.3202
• Monoisotopic Mass: 264.14739251
• SMILES: c1(c(cc(cc1C)N)C)OCC(=O)N1CCOCC1
• Canonical SMILES: O=C(N1CCOCC1)COc1c(C)cc(cc1C)N
• InChI: InChI=1S/C14H20N2O3/c1-10-7-12(15)8-11(2)14(10)19-9-13(17)16-3-5-18-6-4-16/h7-8H,3-6,9,15H2,1-2H3
• InChIKey: BWFSJJCYHKBKSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-amino-2,6-dimethylphenoxy)-1-(morpholin-4-yl)ethan-1-one
• IUPAC Traditional name: 2-(4-amino-2,6-dimethylphenoxy)-1-(morpholin-4-yl)ethanone
• Synonyms: [3,5-Dimethyl-4-(2-morpholin-4-yl-2-oxoethoxy)-phenyl]amine

Database IDs

• MDL Number: MFCD02018973
• PubChem SID: 162060720
• PubChem CID: 801593

CALCULATED PROPERTIES

• Acid pKa: 16.543287
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.6510508
• LogD (pH = 7.4): 0.90885085
• Log P: 0.9133837
• Molar Refractivity: 74.0787 cm^3
• Polarizability: 27.912289 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