3-(2,4-dimethylphenoxy)azetidine

• ChemBase ID: 46020
• Molecular Formular: C11H15NO
• Molecular Mass: 177.2429
• Monoisotopic Mass: 177.11536411
• SMILES: c1(c(cc(cc1)C)C)OC1CNC1
• Canonical SMILES: Cc1ccc(c(c1)C)OC1CNC1
• InChI: InChI=1S/C11H15NO/c1-8-3-4-11(9(2)5-8)13-10-6-12-7-10/h3-5,10,12H,6-7H2,1-2H3
• InChIKey: ZMNUOQXUCNXUSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,4-dimethylphenoxy)azetidine
• IUPAC Traditional name: 3-(2,4-dimethylphenoxy)azetidine
• Synonyms: 3-(2,4-Dimethylphenoxy)azetidine

Database IDs

• MDL Number: MFCD09861875
• PubChem SID: 162050783
• PubChem CID: 24902303

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.50118536
• LogD (pH = 7.4): 1.1389465
• Log P: 2.366256
• Molar Refractivity: 53.0292 cm^3
• Polarizability: 20.866688 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