N-[3-(4-amino-2-chlorophenoxy)phenyl]acetamide

• ChemBase ID: 20068
• Molecular Formular: C14H13ClN2O2
• Molecular Mass: 276.71822
• Monoisotopic Mass: 276.06655535
• SMILES: c1(c(cc(N)cc1)Cl)Oc1cc(NC(=O)C)ccc1
• Canonical SMILES: CC(=O)Nc1cccc(c1)Oc1ccc(cc1Cl)N
• InChI: InChI=1S/C14H13ClN2O2/c1-9(18)17-11-3-2-4-12(8-11)19-14-6-5-10(16)7-13(14)15/h2-8H,16H2,1H3,(H,17,18)
• InChIKey: KPYUQZRQIWYDIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(4-amino-2-chlorophenoxy)phenyl]acetamide
• IUPAC Traditional name: N-[3-(4-amino-2-chlorophenoxy)phenyl]acetamide
• Synonyms: N-[3-(4-Amino-2-chlorophenoxy)phenyl]acetamide

Database IDs

• MDL Number: MFCD08686786
• PubChem SID: 160983375
• PubChem CID: 26189711

CALCULATED PROPERTIES

• Acid pKa: 13.914522
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.480732
• LogD (pH = 7.4): 2.4862907
• Log P: 2.486362
• Molar Refractivity: 76.667 cm^3
• Polarizability: 28.569458 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false