3-(2,3,5-trimethylphenoxy)azetidine

• ChemBase ID: 46019
• Molecular Formular: C12H17NO
• Molecular Mass: 191.26948
• Monoisotopic Mass: 191.13101417
• SMILES: c1(c(c(cc(c1)C)C)C)OC1CNC1
• Canonical SMILES: Cc1cc(OC2CNC2)c(c(c1)C)C
• InChI: InChI=1S/C12H17NO/c1-8-4-9(2)10(3)12(5-8)14-11-6-13-7-11/h4-5,11,13H,6-7H2,1-3H3
• InChIKey: PZAPESQYMFEQMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,3,5-trimethylphenoxy)azetidine
• IUPAC Traditional name: 3-(2,3,5-trimethylphenoxy)azetidine
• Synonyms: 3-(2,3,5-Trimethylphenoxy)azetidine

Database IDs

• MDL Number: MFCD13559941
• PubChem SID: 162050782
• PubChem CID: 53409169

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.016637431
• LogD (pH = 7.4): 1.6594442
• Log P: 2.8796775
• Molar Refractivity: 58.0704 cm^3
• Polarizability: 22.633104 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