2-(3-aminophenoxy)-N-methylacetamide

• ChemBase ID: 256724
• Molecular Formular: C9H12N2O2
• Molecular Mass: 180.20378
• Monoisotopic Mass: 180.08987763
• SMILES: C(=O)(NC)COc1cc(N)ccc1
• Canonical SMILES: CNC(=O)COc1cccc(c1)N
• InChI: InChI=1S/C9H12N2O2/c1-11-9(12)6-13-8-4-2-3-7(10)5-8/h2-5H,6,10H2,1H3,(H,11,12)
• InChIKey: KZKIDTIYOGQEBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09812307
• PubChem SID: 164312634
• PubChem CID: 22060559

CALCULATED PROPERTIES

• Acid pKa: 15.326959
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.1294567
• LogD (pH = 7.4): -0.118772596
• Log P: -0.11863464
• Molar Refractivity: 50.0251 cm^3
• Polarizability: 18.887548 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.235

Product Information

• Purity: 95%