3-(2-ethylphenoxy)azetidine

• ChemBase ID: 46023
• Molecular Formular: C11H15NO
• Molecular Mass: 177.2429
• Monoisotopic Mass: 177.11536411
• SMILES: N1CC(Oc2c(CC)cccc2)C1
• Canonical SMILES: CCc1ccccc1OC1CNC1
• InChI: InChI=1S/C11H15NO/c1-2-9-5-3-4-6-11(9)13-10-7-12-8-10/h3-6,10,12H,2,7-8H2,1H3
• InChIKey: NJGYOWSWKXYISQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-ethylphenoxy)azetidine
• IUPAC Traditional name: 3-(2-ethylphenoxy)azetidine
• Synonyms: 3-(2-Ethylphenoxy)azetidine

Database IDs

• MDL Number: MFCD09971223
• PubChem SID: 162050786
• PubChem CID: 28064554

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.561014
• LogD (pH = 7.4): 1.0845402
• Log P: 2.2974033
• Molar Refractivity: 52.589 cm^3
• Polarizability: 20.945772 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