N-(1-cyclopropylethyl)-2-(4-formyl-2,6-dimethylphenoxy)acetamide

• ChemBase ID: 279964
• Molecular Formular: C16H21NO3
• Molecular Mass: 275.34284
• Monoisotopic Mass: 275.15214354
• SMILES: c1(c(cc(cc1C)C=O)C)OCC(=O)NC(C1CC1)C
• Canonical SMILES: O=Cc1cc(C)c(c(c1)C)OCC(=O)NC(C1CC1)C
• InChI: InChI=1S/C16H21NO3/c1-10-6-13(8-18)7-11(2)16(10)20-9-15(19)17-12(3)14-4-5-14/h6-8,12,14H,4-5,9H2,1-3H3,(H,17,19)
• InChIKey: HUFDBXPGRZPXJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-cyclopropylethyl)-2-(4-formyl-2,6-dimethylphenoxy)acetamide
• IUPAC Traditional name: N-(1-cyclopropylethyl)-2-(4-formyl-2,6-dimethylphenoxy)acetamide
• Synonyms: N-(1-cyclopropylethyl)-2-(4-formyl-2,6-dimethylphenoxy)acetamide

Database IDs

• MDL Number: MFCD08445129
• PubChem SID: 164335874
• PubChem CID: 16228547

CALCULATED PROPERTIES

• Acid pKa: 14.971595
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6467888
• LogD (pH = 7.4): 2.6467888
• Log P: 2.6467888
• Molar Refractivity: 78.3519 cm^3
• Polarizability: 29.801895 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.82

Product Information

• Purity: 95%