N-(2-ethylhexyl)-2-hydroxybenzamide

• ChemBase ID: 60562
• Molecular Formular: C15H23NO2
• Molecular Mass: 249.34862
• Monoisotopic Mass: 249.17287898
• SMILES: c1(C(=O)NCC(CC)CCCC)c(O)cccc1
• Canonical SMILES: CCCCC(CNC(=O)c1ccccc1O)CC
• InChI: InChI=1S/C15H23NO2/c1-3-5-8-12(4-2)11-16-15(18)13-9-6-7-10-14(13)17/h6-7,9-10,12,17H,3-5,8,11H2,1-2H3,(H,16,18)
• InChIKey: DOMCZOJLIRYAJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-ethylhexyl)-2-hydroxybenzamide
• IUPAC Traditional name: N-(2-ethylhexyl)-2-hydroxybenzamide
• Synonyms: N-(2-Ethylhexyl)-2-hydroxybenzamide

Database IDs

• MDL Number: MFCD18913057
• PubChem SID: 162026303
• PubChem CID: 66524068

CALCULATED PROPERTIES

• Acid pKa: 8.193484
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 4.415702
• LogD (pH = 7.4): 4.3522854
• Log P: 4.4165745
• Molar Refractivity: 74.1622 cm^3
• Polarizability: 28.497162 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false