3-(2,3-dimethylphenoxy)azetidine

• ChemBase ID: 46018
• Molecular Formular: C11H15NO
• Molecular Mass: 177.2429
• Monoisotopic Mass: 177.11536411
• SMILES: c1(c(c(ccc1)C)C)OC1CNC1
• Canonical SMILES: Cc1c(OC2CNC2)cccc1C
• InChI: InChI=1S/C11H15NO/c1-8-4-3-5-11(9(8)2)13-10-6-12-7-10/h3-5,10,12H,6-7H2,1-2H3
• InChIKey: KACHZCLSILCLRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,3-dimethylphenoxy)azetidine
• IUPAC Traditional name: 3-(2,3-dimethylphenoxy)azetidine
• Synonyms: 3-(2,3-Dimethylphenoxy)azetidine

Database IDs

• MDL Number: MFCD13559940
• PubChem SID: 162050781
• PubChem CID: 53409171

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.49533468
• LogD (pH = 7.4): 1.1483402
• Log P: 2.366256
• Molar Refractivity: 53.0292 cm^3
• Polarizability: 20.867226 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false