2-(4-amino-3-methylphenoxy)-1-(morpholin-4-yl)ethan-1-one

• ChemBase ID: 55964
• Molecular Formular: C13H18N2O3
• Molecular Mass: 250.29362
• Monoisotopic Mass: 250.13174245
• SMILES: N1(C(=O)COc2cc(c(cc2)N)C)CCOCC1
• Canonical SMILES: O=C(N1CCOCC1)COc1ccc(c(c1)C)N
• InChI: InChI=1S/C13H18N2O3/c1-10-8-11(2-3-12(10)14)18-9-13(16)15-4-6-17-7-5-15/h2-3,8H,4-7,9,14H2,1H3
• InChIKey: YRTQMZLOEWFCAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-amino-3-methylphenoxy)-1-(morpholin-4-yl)ethan-1-one
• IUPAC Traditional name: 2-(4-amino-3-methylphenoxy)-1-(morpholin-4-yl)ethanone
• Synonyms: [2-Methyl-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-amine

Database IDs

• MDL Number: MFCD05860754
• PubChem SID: 162060727
• PubChem CID: 1511118

CALCULATED PROPERTIES

• Acid pKa: 16.544195
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.32212302
• LogD (pH = 7.4): 0.39888924
• Log P: 0.39996237
• Molar Refractivity: 69.0375 cm^3
• Polarizability: 26.150217 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