3-(2-aminophenoxy)propanamide

• ChemBase ID: 259661
• Molecular Formular: C9H12N2O2
• Molecular Mass: 180.20378
• Monoisotopic Mass: 180.08987763
• SMILES: C(=O)(CCOc1c(N)cccc1)N
• Canonical SMILES: NC(=O)CCOc1ccccc1N
• InChI: InChI=1S/C9H12N2O2/c10-7-3-1-2-4-8(7)13-6-5-9(11)12/h1-4H,5-6,10H2,(H2,11,12)
• InChIKey: BLPOLKPPEJBOIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-aminophenoxy)propanamide
• IUPAC Traditional name: 3-(2-aminophenoxy)propanamide
• Synonyms: 3-(2-aminophenoxy)propanamide

Database IDs

• MDL Number: MFCD11206019
• PubChem SID: 164315571
• PubChem CID: 39869131

CALCULATED PROPERTIES

• Acid pKa: 16.244759
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.13346514
• LogD (pH = 7.4): -0.10566431
• Log P: -0.105297975
• Molar Refractivity: 49.8278 cm^3
• Polarizability: 18.888885 Å^3
• Polar Surface Area: 78.34 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 98 - 100°C
• Hydrophobicity(logP): 0.052

Product Information

• Purity: 95%