3-(2-methoxy-4-propylphenoxy)azetidine

• ChemBase ID: 46089
• Molecular Formular: C13H19NO2
• Molecular Mass: 221.29546
• Monoisotopic Mass: 221.14157885
• SMILES: c1(c(cc(cc1)CCC)OC)OC1CNC1
• Canonical SMILES: CCCc1ccc(c(c1)OC)OC1CNC1
• InChI: InChI=1S/C13H19NO2/c1-3-4-10-5-6-12(13(7-10)15-2)16-11-8-14-9-11/h5-7,11,14H,3-4,8-9H2,1-2H3
• InChIKey: BKPYGMWVIBADKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-methoxy-4-propylphenoxy)azetidine
• IUPAC Traditional name: 3-(2-methoxy-4-propylphenoxy)azetidine
• Synonyms: 3-Azetidinyl 2-methoxy-4-propylphenyl ether

Database IDs

• MDL Number: MFCD13559985
• PubChem SID: 162050852
• PubChem CID: 53409699

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.2524087
• LogD (pH = 7.4): 1.4052427
• Log P: 2.5843008
• Molar Refractivity: 63.6532 cm^3
• Polarizability: 25.292442 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false