3-(4-methoxyphenyl)propanamide

• ChemBase ID: 275706
• Molecular Formular: C10H13NO2
• Molecular Mass: 179.21572
• Monoisotopic Mass: 179.09462866
• SMILES: C(=O)(N)CCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCC(=O)N
• InChI: InChI=1S/C10H13NO2/c1-13-9-5-2-8(3-6-9)4-7-10(11)12/h2-3,5-6H,4,7H2,1H3,(H2,11,12)
• InChIKey: KJTPQBNWEZJJBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-methoxyphenyl)propanamide
• IUPAC Traditional name: 3-(4-methoxyphenyl)propanamide
• Synonyms: 3-(4-methoxyphenyl)propanamide

Database IDs

• MDL Number: MFCD00017149
• PubChem SID: 164331616
• PubChem CID: 697955

CALCULATED PROPERTIES

• Acid pKa: 16.231087
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0909488
• LogD (pH = 7.4): 1.0909489
• Log P: 1.0909489
• Molar Refractivity: 50.252 cm^3
• Polarizability: 19.575377 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 126 - 128°C
• Hydrophobicity(logP): 0.902

Product Information

• Purity: 95%