N-(4-aminophenyl)-2-(3-methylbutoxy)benzamide

• ChemBase ID: 23297
• Molecular Formular: C18H22N2O2
• Molecular Mass: 298.37948
• Monoisotopic Mass: 298.16812795
• SMILES: C(=O)(c1c(OCCC(C)C)cccc1)Nc1ccc(N)cc1
• Canonical SMILES: CC(CCOc1ccccc1C(=O)Nc1ccc(cc1)N)C
• InChI: InChI=1S/C18H22N2O2/c1-13(2)11-12-22-17-6-4-3-5-16(17)18(21)20-15-9-7-14(19)8-10-15/h3-10,13H,11-12,19H2,1-2H3,(H,20,21)
• InChIKey: AFMGXBCDHLCOIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-aminophenyl)-2-(3-methylbutoxy)benzamide
• IUPAC Traditional name: N-(4-aminophenyl)-2-(3-methylbutoxy)benzamide
• Synonyms: N-(4-Aminophenyl)-2-(isopentyloxy)benzamide

Database IDs

• MDL Number: MFCD09997414
• PubChem SID: 160986604
• PubChem CID: 28306747

CALCULATED PROPERTIES

• Acid pKa: 12.247451
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.6816893
• LogD (pH = 7.4): 3.689347
• Log P: 3.6894515
• Molar Refractivity: 91.1773 cm^3
• Polarizability: 33.965347 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