N-(5-amino-2-methoxyphenyl)-4-(2,4-dichlorophenoxy)butanamide

• ChemBase ID: 22835
• Molecular Formular: C17H18Cl2N2O3
• Molecular Mass: 369.24242
• Monoisotopic Mass: 368.06944781
• SMILES: c1(NC(=O)CCCOc2c(cc(cc2)Cl)Cl)cc(N)ccc1OC
• Canonical SMILES: COc1ccc(cc1NC(=O)CCCOc1ccc(cc1Cl)Cl)N
• InChI: InChI=1S/C17H18Cl2N2O3/c1-23-16-7-5-12(20)10-14(16)21-17(22)3-2-8-24-15-6-4-11(18)9-13(15)19/h4-7,9-10H,2-3,8,20H2,1H3,(H,21,22)
• InChIKey: WIJDXJNNJGSSES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-amino-2-methoxyphenyl)-4-(2,4-dichlorophenoxy)butanamide
• IUPAC Traditional name: N-(5-amino-2-methoxyphenyl)-4-(2,4-dichlorophenoxy)butanamide
• Synonyms: N-(5-Amino-2-methoxyphenyl)-4-(2,4-dichlorophenoxy)butanamide

Database IDs

• MDL Number: MFCD09997172
• PubChem SID: 160986142
• PubChem CID: 28306406

CALCULATED PROPERTIES

• Acid pKa: 12.414526
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.420421
• LogD (pH = 7.4): 3.4742894
• Log P: 3.475026
• Molar Refractivity: 97.1107 cm^3
• Polarizability: 36.62436 Å^3
• Polar Surface Area: 73.58 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false