3-[(2-methoxyphenyl)amino]propanamide

• ChemBase ID: 250886
• Molecular Formular: C10H14N2O2
• Molecular Mass: 194.23036
• Monoisotopic Mass: 194.1055277
• SMILES: C(=O)(CCNc1c(OC)cccc1)N
• Canonical SMILES: COc1ccccc1NCCC(=O)N
• InChI: InChI=1S/C10H14N2O2/c1-14-9-5-3-2-4-8(9)12-7-6-10(11)13/h2-5,12H,6-7H2,1H3,(H2,11,13)
• InChIKey: KRQKNFSQYVYRSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2-methoxyphenyl)amino]propanamide
• IUPAC Traditional name: 3-[(2-methoxyphenyl)amino]propanamide
• Synonyms: 3-[(2-methoxyphenyl)amino]propanamide

Database IDs

• MDL Number: MFCD07692318
• PubChem SID: 164306796
• PubChem CID: 7064096

CALCULATED PROPERTIES

• Acid pKa: 16.335007
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.03538855
• LogD (pH = 7.4): 0.19395605
• Log P: 0.19640611
• Molar Refractivity: 55.3212 cm^3
• Polarizability: 20.725182 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 94 - 96°C
• Hydrophobicity(logP): 0.721

Product Information

• Purity: 95%