N-(3-amino-4-chlorophenyl)-2-(2-methoxyphenoxy)propanamide

• ChemBase ID: 23169
• Molecular Formular: C16H17ClN2O3
• Molecular Mass: 320.77078
• Monoisotopic Mass: 320.09277009
• SMILES: C(=O)(Nc1cc(c(cc1)Cl)N)C(Oc1c(OC)cccc1)C
• Canonical SMILES: COc1ccccc1OC(C(=O)Nc1ccc(c(c1)N)Cl)C
• InChI: InChI=1S/C16H17ClN2O3/c1-10(22-15-6-4-3-5-14(15)21-2)16(20)19-11-7-8-12(17)13(18)9-11/h3-10H,18H2,1-2H3,(H,19,20)
• InChIKey: XUEWQBCUYPFHMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-amino-4-chlorophenyl)-2-(2-methoxyphenoxy)propanamide
• IUPAC Traditional name: N-(3-amino-4-chlorophenyl)-2-(2-methoxyphenoxy)propanamide
• Synonyms: N-(3-Amino-4-chlorophenyl)-2-(2-methoxyphenoxy)-propanamide

Database IDs

• MDL Number: MFCD09997337
• PubChem SID: 160986476
• PubChem CID: 46735829

CALCULATED PROPERTIES

• LogD (pH = 5.5): 2.9137893
• LogD (pH = 7.4): 2.9140658
• Log P: 2.9140716
• Molar Refractivity: 87.3454 cm^3
• Polarizability: 32.866436 Å^3
• Polar Surface Area: 73.58 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 12.690077
• H Acceptors: 4
• H Donor: 2

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false