3-[4-(benzyloxy)phenoxy]azetidine

• ChemBase ID: 46051
• Molecular Formular: C16H17NO2
• Molecular Mass: 255.31168
• Monoisotopic Mass: 255.12592879
• SMILES: N1CC(Oc2ccc(OCc3ccccc3)cc2)C1
• Canonical SMILES: N1CC(C1)Oc1ccc(cc1)OCc1ccccc1
• InChI: InChI=1S/C16H17NO2/c1-2-4-13(5-3-1)12-18-14-6-8-15(9-7-14)19-16-10-17-11-16/h1-9,16-17H,10-12H2
• InChIKey: OECRATFGGJQGFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(benzyloxy)phenoxy]azetidine
• IUPAC Traditional name: 3-[4-(benzyloxy)phenoxy]azetidine
• Synonyms: 3-[4-(Benzyloxy)phenoxy]azetidine

Database IDs

• MDL Number: MFCD13559957
• PubChem SID: 162050814
• PubChem CID: 53409556

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.044226713
• LogD (pH = 7.4): 1.687664
• Log P: 2.9062152
• Molar Refractivity: 74.0226 cm^3
• Polarizability: 29.44711 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false