3-(3-aminophenoxy)propanamide

• ChemBase ID: 262125
• Molecular Formular: C9H12N2O2
• Molecular Mass: 180.20378
• Monoisotopic Mass: 180.08987763
• SMILES: C(=O)(CCOc1cc(N)ccc1)N
• Canonical SMILES: NC(=O)CCOc1cccc(c1)N
• InChI: InChI=1S/C9H12N2O2/c10-7-2-1-3-8(6-7)13-5-4-9(11)12/h1-3,6H,4-5,10H2,(H2,11,12)
• InChIKey: LMXQTCUHWPVFSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11206020
• PubChem SID: 164318035
• PubChem CID: 43152442

CALCULATED PROPERTIES

• Acid pKa: 16.230543
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.116691865
• LogD (pH = 7.4): -0.105443306
• Log P: -0.105297975
• Molar Refractivity: 49.8278 cm^3
• Polarizability: 18.887964 Å^3
• Polar Surface Area: 78.34 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.128

Product Information

• Purity: 95%