3-[(3-methylphenyl)methoxy]azetidine

• ChemBase ID: 45985
• Molecular Formular: C11H15NO
• Molecular Mass: 177.2429
• Monoisotopic Mass: 177.11536411
• SMILES: N1CC(OCc2cc(ccc2)C)C1
• Canonical SMILES: Cc1cccc(c1)COC1CNC1
• InChI: InChI=1S/C11H15NO/c1-9-3-2-4-10(5-9)8-13-11-6-12-7-11/h2-5,11-12H,6-8H2,1H3
• InChIKey: IXHMMFHPPQFHFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3-methylphenyl)methoxy]azetidine
• IUPAC Traditional name: 3-[(3-methylphenyl)methoxy]azetidine
• Synonyms: 3-[(3-Methylbenzyl)oxy]azetidine

Database IDs

• MDL Number: MFCD11874216
• PubChem SID: 162050748
• PubChem CID: 53211728

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.0683551
• LogD (pH = 7.4): 0.5046196
• Log P: 1.8862827
• Molar Refractivity: 53.0919 cm^3
• Polarizability: 20.956646 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false