3-(3-ethoxyphenoxy)azetidine

• ChemBase ID: 46085
• Molecular Formular: C11H15NO2
• Molecular Mass: 193.2423
• Monoisotopic Mass: 193.11027873
• SMILES: N1CC(Oc2cc(OCC)ccc2)C1
• Canonical SMILES: CCOc1cccc(c1)OC1CNC1
• InChI: InChI=1S/C11H15NO2/c1-2-13-9-4-3-5-10(6-9)14-11-7-12-8-11/h3-6,11-12H,2,7-8H2,1H3
• InChIKey: UMZSJTVTLZVCCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-ethoxyphenoxy)azetidine
• IUPAC Traditional name: 3-(3-ethoxyphenoxy)azetidine
• Synonyms: 3-(3-Ethoxyphenoxy)azetidine

Database IDs

• MDL Number: MFCD13559981
• PubChem SID: 162050848
• PubChem CID: 53409272

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.3054385
• LogD (pH = 7.4): 0.3482999
• Log P: 1.5385499
• Molar Refractivity: 54.1586 cm^3
• Polarizability: 21.684015 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false