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

• ChemBase ID: 23143
• Molecular Formular: C16H15Cl3N2O2
• Molecular Mass: 373.6615
• Monoisotopic Mass: 372.01991077
• SMILES: c1(cc(NC(=O)CCCOc2c(cc(cc2)Cl)Cl)ccc1Cl)N
• Canonical SMILES: O=C(Nc1ccc(c(c1)N)Cl)CCCOc1ccc(cc1Cl)Cl
• InChI: InChI=1S/C16H15Cl3N2O2/c17-10-3-6-15(13(19)8-10)23-7-1-2-16(22)21-11-4-5-12(18)14(20)9-11/h3-6,8-9H,1-2,7,20H2,(H,21,22)
• InChIKey: IIOOGWJNVVGUMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09997323
• PubChem SID: 160986450
• PubChem CID: 28306621

CALCULATED PROPERTIES

• Acid pKa: 14.080102
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.2364125
• LogD (pH = 7.4): 4.2367377
• Log P: 4.2367415
• Molar Refractivity: 95.4523 cm^3
• Polarizability: 35.997715 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