2-(4-amino-2-chlorophenoxy)-N,N-dimethylacetamide

• ChemBase ID: 275532
• Molecular Formular: C10H13ClN2O2
• Molecular Mass: 228.67542
• Monoisotopic Mass: 228.06655535
• SMILES: C(=O)(N(C)C)COc1c(cc(N)cc1)Cl
• Canonical SMILES: Nc1ccc(c(c1)Cl)OCC(=O)N(C)C
• InChI: InChI=1S/C10H13ClN2O2/c1-13(2)10(14)6-15-9-4-3-7(12)5-8(9)11/h3-5H,6,12H2,1-2H3
• InChIKey: QMIBJUDMZKMKNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-amino-2-chlorophenoxy)-N,N-dimethylacetamide
• IUPAC Traditional name: 2-(4-amino-2-chlorophenoxy)-N,N-dimethylacetamide
• Synonyms: 2-(4-amino-2-chlorophenoxy)-N,N-dimethylacetamide

Database IDs

• MDL Number: MFCD09739685
• PubChem SID: 164331442
• PubChem CID: 16792879

CALCULATED PROPERTIES

• Acid pKa: 16.64656
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6831522
• LogD (pH = 7.4): 0.70874965
• Log P: 0.7090861
• Molar Refractivity: 59.7266 cm^3
• Polarizability: 22.64903 Å^3
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.889

Product Information

• Purity: 95%