N-(3-amino-4-chlorophenyl)-4-(3-methylbutoxy)benzamide

• ChemBase ID: 23192
• Molecular Formular: C18H21ClN2O2
• Molecular Mass: 332.82454
• Monoisotopic Mass: 332.1291556
• SMILES: C(=O)(Nc1cc(c(cc1)Cl)N)c1ccc(cc1)OCCC(C)C
• Canonical SMILES: CC(CCOc1ccc(cc1)C(=O)Nc1ccc(c(c1)N)Cl)C
• InChI: InChI=1S/C18H21ClN2O2/c1-12(2)9-10-23-15-6-3-13(4-7-15)18(22)21-14-5-8-16(19)17(20)11-14/h3-8,11-12H,9-10,20H2,1-2H3,(H,21,22)
• InChIKey: DUQRDIIRFOWCQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-amino-4-chlorophenyl)-4-(3-methylbutoxy)benzamide
• IUPAC Traditional name: N-(3-amino-4-chlorophenyl)-4-(3-methylbutoxy)benzamide
• Synonyms: N-(3-Amino-4-chlorophenyl)-4-(isopentyloxy)-benzamide

Database IDs

• MDL Number: MFCD09997357
• PubChem SID: 160986499
• PubChem CID: 28306671

CALCULATED PROPERTIES

• Acid pKa: 12.70264
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.2932277
• LogD (pH = 7.4): 4.293491
• Log P: 4.293496
• Molar Refractivity: 95.9821 cm^3
• Polarizability: 35.82278 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