N-(3-aminophenyl)-4-(2,4-dichlorophenoxy)butanamide

• ChemBase ID: 22627
• Molecular Formular: C16H16Cl2N2O2
• Molecular Mass: 339.21644
• Monoisotopic Mass: 338.05888312
• SMILES: c1(cc(ccc1OCCCC(=O)Nc1cc(N)ccc1)Cl)Cl
• Canonical SMILES: O=C(Nc1cccc(c1)N)CCCOc1ccc(cc1Cl)Cl
• InChI: InChI=1S/C16H16Cl2N2O2/c17-11-6-7-15(14(18)9-11)22-8-2-5-16(21)20-13-4-1-3-12(19)10-13/h1,3-4,6-7,9-10H,2,5,8,19H2,(H,20,21)
• InChIKey: DHEJDETZFHTBPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-aminophenyl)-4-(2,4-dichlorophenoxy)butanamide
• IUPAC Traditional name: N-(3-aminophenyl)-4-(2,4-dichlorophenoxy)butanamide
• Synonyms: N-(3-Aminophenyl)-4-(2,4-dichlorophenoxy)-butanamide

Database IDs

• MDL Number: MFCD09997086
• PubChem SID: 160985934
• PubChem CID: 28306276

CALCULATED PROPERTIES

• Acid pKa: 14.124058
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.6221237
• LogD (pH = 7.4): 3.6325622
• Log P: 3.632697
• Molar Refractivity: 90.6475 cm^3
• Polarizability: 34.08255 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