N-(cyclopropylmethyl)-2-(2-formylphenoxy)acetamide

• ChemBase ID: 273807
• Molecular Formular: C13H15NO3
• Molecular Mass: 233.2631
• Monoisotopic Mass: 233.10519335
• SMILES: C(=O)(NCC1CC1)COc1c(C=O)cccc1
• Canonical SMILES: O=Cc1ccccc1OCC(=O)NCC1CC1
• InChI: InChI=1S/C13H15NO3/c15-8-11-3-1-2-4-12(11)17-9-13(16)14-7-10-5-6-10/h1-4,8,10H,5-7,9H2,(H,14,16)
• InChIKey: OIZNBHALORDAMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(cyclopropylmethyl)-2-(2-formylphenoxy)acetamide
• IUPAC Traditional name: N-(cyclopropylmethyl)-2-(2-formylphenoxy)acetamide
• Synonyms: N-(cyclopropylmethyl)-2-(2-formylphenoxy)acetamide

Database IDs

• MDL Number: MFCD11149392
• PubChem SID: 164329717
• PubChem CID: 28561354

CALCULATED PROPERTIES

• Acid pKa: 14.803939
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2033709
• LogD (pH = 7.4): 1.2033709
• Log P: 1.2033709
• Molar Refractivity: 63.8507 cm^3
• Polarizability: 24.44073 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 93 - 95°C
• Hydrophobicity(logP): 1.513

Product Information

• Purity: 95%