3-[2-(propan-2-yl)phenoxy]azetidine

• ChemBase ID: 46015
• Molecular Formular: C12H17NO
• Molecular Mass: 191.26948
• Monoisotopic Mass: 191.13101417
• SMILES: c1(c(C(C)C)cccc1)OC1CNC1
• Canonical SMILES: CC(c1ccccc1OC1CNC1)C
• InChI: InChI=1S/C12H17NO/c1-9(2)11-5-3-4-6-12(11)14-10-7-13-8-10/h3-6,9-10,13H,7-8H2,1-2H3
• InChIKey: ZVPUBUXWAWHDNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(propan-2-yl)phenoxy]azetidine
• IUPAC Traditional name: 3-(2-isopropylphenoxy)azetidine
• Synonyms: 3-(2-Isopropylphenoxy)azetidine

Database IDs

• MDL Number: MFCD13559938
• PubChem SID: 162050778
• PubChem CID: 53409231

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.27256352
• LogD (pH = 7.4): 1.3738289
• Log P: 2.5844223
• Molar Refractivity: 57.1376 cm^3
• Polarizability: 22.790659 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