N-[3-(azetidin-3-yloxy)phenyl]acetamide

• ChemBase ID: 46030
• Molecular Formular: C11H14N2O2
• Molecular Mass: 206.24106
• Monoisotopic Mass: 206.1055277
• SMILES: N1CC(Oc2cc(NC(=O)C)ccc2)C1
• Canonical SMILES: CC(=O)Nc1cccc(c1)OC1CNC1
• InChI: InChI=1S/C11H14N2O2/c1-8(14)13-9-3-2-4-10(5-9)15-11-6-12-7-11/h2-5,11-12H,6-7H2,1H3,(H,13,14)
• InChIKey: HSDWJNPWRVJXJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(azetidin-3-yloxy)phenyl]acetamide
• IUPAC Traditional name: N-[3-(azetidin-3-yloxy)phenyl]acetamide
• Synonyms: N-[3-(3-Azetidinyloxy)phenyl]acetamide

Database IDs

• MDL Number: MFCD13559946
• PubChem SID: 162050793
• PubChem CID: 53410782

CALCULATED PROPERTIES

• Acid pKa: 13.940467
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.268663
• LogD (pH = 7.4): -0.615913
• Log P: 0.57712364
• Molar Refractivity: 57.8098 cm^3
• Polarizability: 22.206753 Å^3
• Polar Surface Area: 50.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false