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

• ChemBase ID: 255368
• Molecular Formular: C12H17ClN2O2
• Molecular Mass: 256.72858
• Monoisotopic Mass: 256.09785547
• SMILES: C(=O)(N(CC)CC)COc1c(cc(N)cc1)Cl
• Canonical SMILES: CCN(C(=O)COc1ccc(cc1Cl)N)CC
• InChI: InChI=1S/C12H17ClN2O2/c1-3-15(4-2)12(16)8-17-11-6-5-9(14)7-10(11)13/h5-7H,3-4,8,14H2,1-2H3
• InChIKey: WSPHMLMBQCTIAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09742296
• PubChem SID: 164311278
• PubChem CID: 16795470

CALCULATED PROPERTIES

• Acid pKa: 16.589344
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3996565
• LogD (pH = 7.4): 1.422404
• Log P: 1.422702
• Molar Refractivity: 69.2238 cm^3
• Polarizability: 26.31317 Å^3
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.864

Product Information

• Purity: 95%