N-(cyclopropylmethyl)-2-[2-(hydroxymethyl)phenoxy]acetamide

• ChemBase ID: 274238
• Molecular Formular: C13H17NO3
• Molecular Mass: 235.27898
• Monoisotopic Mass: 235.12084341
• SMILES: C(=O)(NCC1CC1)COc1c(CO)cccc1
• Canonical SMILES: OCc1ccccc1OCC(=O)NCC1CC1
• InChI: InChI=1S/C13H17NO3/c15-8-11-3-1-2-4-12(11)17-9-13(16)14-7-10-5-6-10/h1-4,10,15H,5-9H2,(H,14,16)
• InChIKey: WTJHBOHISZBABI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(cyclopropylmethyl)-2-[2-(hydroxymethyl)phenoxy]acetamide
• IUPAC Traditional name: N-(cyclopropylmethyl)-2-[2-(hydroxymethyl)phenoxy]acetamide
• Synonyms: N-(cyclopropylmethyl)-2-[2-(hydroxymethyl)phenoxy]acetamide

Database IDs

• MDL Number: MFCD11149615
• PubChem SID: 164330148
• PubChem CID: 28562603

CALCULATED PROPERTIES

• Acid pKa: 14.543108
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.7235188
• LogD (pH = 7.4): 0.7235188
• Log P: 0.7235188
• Molar Refractivity: 64.0826 cm^3
• Polarizability: 24.99709 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.757

Product Information

• Purity: 95%