N-(3-amino-2-methylphenyl)-4-(2,4-dichlorophenoxy)butanamide

• ChemBase ID: 22939
• Molecular Formular: C17H18Cl2N2O2
• Molecular Mass: 353.24302
• Monoisotopic Mass: 352.07453319
• SMILES: c1(c(NC(=O)CCCOc2c(cc(cc2)Cl)Cl)cccc1N)C
• Canonical SMILES: O=C(Nc1cccc(c1C)N)CCCOc1ccc(cc1Cl)Cl
• InChI: InChI=1S/C17H18Cl2N2O2/c1-11-14(20)4-2-5-15(11)21-17(22)6-3-9-23-16-8-7-12(18)10-13(16)19/h2,4-5,7-8,10H,3,6,9,20H2,1H3,(H,21,22)
• InChIKey: HWDSKZITBHQMSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-amino-2-methylphenyl)-4-(2,4-dichlorophenoxy)butanamide
• IUPAC Traditional name: N-(3-amino-2-methylphenyl)-4-(2,4-dichlorophenoxy)butanamide
• Synonyms: N-(3-Amino-2-methylphenyl)-4-(2,4-dichlorophenoxy) butanamide

Database IDs

• MDL Number: MFCD09997230
• PubChem SID: 160986246
• PubChem CID: 28306482

CALCULATED PROPERTIES

• Acid pKa: 14.291722
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.1372685
• LogD (pH = 7.4): 4.146006
• Log P: 4.1461186
• Molar Refractivity: 95.6887 cm^3
• Polarizability: 35.842564 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false