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

• ChemBase ID: 22763
• Molecular Formular: C16H17ClN2O2
• Molecular Mass: 304.77138
• Monoisotopic Mass: 304.09785547
• SMILES: C(=O)(Nc1cc(N)ccc1C)C(Oc1c(Cl)cccc1)C
• Canonical SMILES: Nc1ccc(c(c1)NC(=O)C(Oc1ccccc1Cl)C)C
• InChI: InChI=1S/C16H17ClN2O2/c1-10-7-8-12(18)9-14(10)19-16(20)11(2)21-15-6-4-3-5-13(15)17/h3-9,11H,18H2,1-2H3,(H,19,20)
• InChIKey: MMRBYEJQNRXZEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09997131
• PubChem SID: 160986070
• PubChem CID: 43080646

CALCULATED PROPERTIES

• Acid pKa: 12.77778
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.5678432
• LogD (pH = 7.4): 3.58494
• Log P: 3.585164
• Molar Refractivity: 85.9234 cm^3
• Polarizability: 32.11283 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false