3-[2-methoxy-4-(prop-2-en-1-yl)phenoxy]azetidine

• ChemBase ID: 45949
• Molecular Formular: C13H17NO2
• Molecular Mass: 219.27958
• Monoisotopic Mass: 219.12592879
• SMILES: c1(c(cc(cc1)CC=C)OC)OC1CNC1
• Canonical SMILES: C=CCc1ccc(c(c1)OC)OC1CNC1
• InChI: InChI=1S/C13H17NO2/c1-3-4-10-5-6-12(13(7-10)15-2)16-11-8-14-9-11/h3,5-7,11,14H,1,4,8-9H2,2H3
• InChIKey: ATDWYPRWWHGARF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-methoxy-4-(prop-2-en-1-yl)phenoxy]azetidine
• IUPAC Traditional name: 3-[2-methoxy-4-(prop-2-en-1-yl)phenoxy]azetidine
• Synonyms: 3-(4-Allyl-2-methoxyphenoxy)azetidine

Database IDs

• MDL Number: MFCD13559902
• PubChem SID: 162050712
• PubChem CID: 53409290

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.5484126
• LogD (pH = 7.4): 1.1133718
• Log P: 2.2803128
• Molar Refractivity: 63.6973 cm^3
• Polarizability: 25.129616 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