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

• ChemBase ID: 46064
• Molecular Formular: C11H15NO2
• Molecular Mass: 193.2423
• Monoisotopic Mass: 193.11027873
• SMILES: c1(c(cc(cc1)C)OC)OC1CNC1
• Canonical SMILES: COc1cc(C)ccc1OC1CNC1
• InChI: InChI=1S/C11H15NO2/c1-8-3-4-10(11(5-8)13-2)14-9-6-12-7-9/h3-5,9,12H,6-7H2,1-2H3
• InChIKey: BIRPABCEZXLRHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13559967
• PubChem SID: 162050827
• PubChem CID: 53409698

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.1426165
• LogD (pH = 7.4): 0.5144682
• Log P: 1.6951634
• Molar Refractivity: 54.4512 cm^3
• Polarizability: 21.607803 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false