3-[(4-methoxyphenyl)amino]propanamide

• ChemBase ID: 251861
• Molecular Formular: C10H14N2O2
• Molecular Mass: 194.23036
• Monoisotopic Mass: 194.1055277
• SMILES: C(=O)(CCNc1ccc(cc1)OC)N
• Canonical SMILES: COc1ccc(cc1)NCCC(=O)N
• InChI: InChI=1S/C10H14N2O2/c1-14-9-4-2-8(3-5-9)12-7-6-10(11)13/h2-5,12H,6-7H2,1H3,(H2,11,13)
• InChIKey: ZWNAUQAHUDFIHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 21017-46-9
• MDL Number: MFCD02250789
• PubChem SID: 164307771
• PubChem CID: 7064115

CALCULATED PROPERTIES

• Acid pKa: 16.05015
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.30649894
• LogD (pH = 7.4): 0.18455888
• Log P: 0.19640611
• Molar Refractivity: 55.3212 cm^3
• Polarizability: 20.723076 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.721

Product Information

• Purity: 95%