3-(2-propylphenoxy)azetidine

• ChemBase ID: 46025
• Molecular Formular: C12H17NO
• Molecular Mass: 191.26948
• Monoisotopic Mass: 191.13101417
• SMILES: N1CC(Oc2c(CCC)cccc2)C1
• Canonical SMILES: CCCc1ccccc1OC1CNC1
• InChI: InChI=1S/C12H17NO/c1-2-5-10-6-3-4-7-12(10)14-11-8-13-9-11/h3-4,6-7,11,13H,2,5,8-9H2,1H3
• InChIKey: CKWYKENQLSGBIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-propylphenoxy)azetidine
• IUPAC Traditional name: 3-(2-propylphenoxy)azetidine
• Synonyms: 3-(2-Propylphenoxy)azetidine

Database IDs

• MDL Number: MFCD13559945
• PubChem SID: 162050788
• PubChem CID: 53409254

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.11614563
• LogD (pH = 7.4): 1.5295846
• Log P: 2.741972
• Molar Refractivity: 57.19 cm^3
• Polarizability: 22.79132 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