3-(benzyloxy)-N-(butan-2-yl)benzamide

• ChemBase ID: 53584
• Molecular Formular: C18H21NO2
• Molecular Mass: 283.36484
• Monoisotopic Mass: 283.15722892
• SMILES: C(=O)(NC(CC)C)c1cc(OCc2ccccc2)ccc1
• Canonical SMILES: CCC(NC(=O)c1cccc(c1)OCc1ccccc1)C
• InChI: InChI=1S/C18H21NO2/c1-3-14(2)19-18(20)16-10-7-11-17(12-16)21-13-15-8-5-4-6-9-15/h4-12,14H,3,13H2,1-2H3,(H,19,20)
• InChIKey: LVZYATNIJVHBFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(benzyloxy)-N-(butan-2-yl)benzamide
• IUPAC Traditional name: 3-(benzyloxy)-N-(sec-butyl)benzamide
• Synonyms: 3-(Benzyloxy)-N-(sec-butyl)benzamide

Database IDs

• MDL Number: MFCD08593289
• PubChem SID: 162058347
• PubChem CID: 17148575

CALCULATED PROPERTIES

• Acid pKa: 14.698652
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.910269
• LogD (pH = 7.4): 3.9102693
• Log P: 3.9102695
• Molar Refractivity: 84.8003 cm^3
• Polarizability: 32.642727 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false