N-(5-amino-2-methoxyphenyl)-2-(2-chlorophenoxy)propanamide

• ChemBase ID: 22869
• Molecular Formular: C16H17ClN2O3
• Molecular Mass: 320.77078
• Monoisotopic Mass: 320.09277009
• SMILES: C(=O)(Nc1cc(N)ccc1OC)C(Oc1c(Cl)cccc1)C
• Canonical SMILES: COc1ccc(cc1NC(=O)C(Oc1ccccc1Cl)C)N
• InChI: InChI=1S/C16H17ClN2O3/c1-10(22-14-6-4-3-5-12(14)17)16(20)19-13-9-11(18)7-8-15(13)21-2/h3-10H,18H2,1-2H3,(H,19,20)
• InChIKey: YHNCJDKABVPKDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-amino-2-methoxyphenyl)-2-(2-chlorophenoxy)propanamide
• IUPAC Traditional name: N-(5-amino-2-methoxyphenyl)-2-(2-chlorophenoxy)propanamide
• Synonyms: N-(5-Amino-2-methoxyphenyl)-2-(2-chlorophenoxy)-propanamide

Database IDs

• MDL Number: MFCD09997193
• PubChem SID: 160986176
• PubChem CID: 46735800

CALCULATED PROPERTIES

• Acid pKa: 11.51027
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.8768535
• LogD (pH = 7.4): 2.9135501
• Log P: 2.9140716
• Molar Refractivity: 87.3454 cm^3
• Polarizability: 32.88454 Å^3
• Polar Surface Area: 73.58 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false