N-(3-aminophenyl)-2-(pentyloxy)benzamide

• ChemBase ID: 22672
• Molecular Formular: C18H22N2O2
• Molecular Mass: 298.37948
• Monoisotopic Mass: 298.16812795
• SMILES: C(=O)(c1c(OCCCCC)cccc1)Nc1cc(N)ccc1
• Canonical SMILES: CCCCCOc1ccccc1C(=O)Nc1cccc(c1)N
• InChI: InChI=1S/C18H22N2O2/c1-2-3-6-12-22-17-11-5-4-10-16(17)18(21)20-15-9-7-8-14(19)13-15/h4-5,7-11,13H,2-3,6,12,19H2,1H3,(H,20,21)
• InChIKey: NEISTAOIXWUOJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-aminophenyl)-2-(pentyloxy)benzamide
• IUPAC Traditional name: N-(3-aminophenyl)-2-(pentyloxy)benzamide
• Synonyms: N-(3-Aminophenyl)-2-(pentyloxy)benzamide

Database IDs

• MDL Number: MFCD09997099
• PubChem SID: 160985979
• PubChem CID: 28306303

CALCULATED PROPERTIES

• Acid pKa: 12.507725
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.8386574
• LogD (pH = 7.4): 3.8468916
• Log P: 3.847001
• Molar Refractivity: 91.2297 cm^3
• Polarizability: 33.966488 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false