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

• ChemBase ID: 23040
• Molecular Formular: C17H18Cl2N2O2
• Molecular Mass: 353.24302
• Monoisotopic Mass: 352.07453319
• SMILES: N(c1c(cc(N)cc1)C)C(=O)CCCOc1c(cc(cc1)Cl)Cl
• Canonical SMILES: O=C(Nc1ccc(cc1C)N)CCCOc1ccc(cc1Cl)Cl
• InChI: InChI=1S/C17H18Cl2N2O2/c1-11-9-13(20)5-6-15(11)21-17(22)3-2-8-23-16-7-4-12(18)10-14(16)19/h4-7,9-10H,2-3,8,20H2,1H3,(H,21,22)
• InChIKey: VGYXDQACAZEYGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09997273
• PubChem SID: 160986347
• PubChem CID: 28306546

CALCULATED PROPERTIES

• Acid pKa: 16.232817
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.123913
• LogD (pH = 7.4): 4.1458316
• Log P: 4.1461186
• Molar Refractivity: 95.6887 cm^3
• Polarizability: 35.84153 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