3-[(benzyloxy)methyl]azetidine

• ChemBase ID: 50396
• Molecular Formular: C11H15NO
• Molecular Mass: 177.2429
• Monoisotopic Mass: 177.11536411
• SMILES: N1CC(C1)COCc1ccccc1
• Canonical SMILES: O(Cc1ccccc1)CC1CNC1
• InChI: InChI=1S/C11H15NO/c1-2-4-10(5-3-1)8-13-9-11-6-12-7-11/h1-5,11-12H,6-9H2
• InChIKey: XHFBFJMIBLNOOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13562976
• PubChem SID: 162055159
• PubChem CID: 53409469

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.8640492
• LogD (pH = 7.4): -1.390483
• Log P: 1.36688
• Molar Refractivity: 52.9379 cm^3
• Polarizability: 21.036257 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false