3-[(3-methoxyphenyl)methoxy]azetidine

• ChemBase ID: 46098
• Molecular Formular: C11H15NO2
• Molecular Mass: 193.2423
• Monoisotopic Mass: 193.11027873
• SMILES: N1CC(OCc2cc(OC)ccc2)C1
• Canonical SMILES: COc1cccc(c1)COC1CNC1
• InChI: InChI=1S/C11H15NO2/c1-13-10-4-2-3-9(5-10)8-14-11-6-12-7-11/h2-5,11-12H,6-8H2,1H3
• InChIKey: IVCZMEAGZZPMRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3-methoxyphenyl)methoxy]azetidine
• IUPAC Traditional name: 3-[(3-methoxyphenyl)methoxy]azetidine
• Synonyms: 3-[(3-Methoxybenzyl)oxy]azetidine

Database IDs

• MDL Number: MFCD13559987
• PubChem SID: 162050861
• PubChem CID: 53211741

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.7394477
• LogD (pH = 7.4): -0.16647302
• Log P: 1.21519
• Molar Refractivity: 54.5139 cm^3
• Polarizability: 21.694653 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