3-[(2-methoxyphenyl)methyl]azetidine

• ChemBase ID: 173123
• Molecular Formular: C11H15NO
• Molecular Mass: 177.2429
• Monoisotopic Mass: 177.11536411
• SMILES: C1(CNC1)Cc1ccccc1OC
• Canonical SMILES: COc1ccccc1CC1CNC1
• InChI: InChI=1S/C11H15NO/c1-13-11-5-3-2-4-10(11)6-9-7-12-8-9/h2-5,9,12H,6-8H2,1H3
• InChIKey: MYUDTIJBIZOHIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2-methoxyphenyl)methyl]azetidine
• IUPAC Traditional name: 3-[(2-methoxyphenyl)methyl]azetidine
• Synonyms: 3-[(2-Methoxyphenyl)methyl]azetidine

Database IDs

• CAS Number: 887594-78-7
• PubChem SID: 164229033
• PubChem CID: 16780692

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.6353304
• LogD (pH = 7.4): -1.1613141
• Log P: 1.5955813
• Molar Refractivity: 53.1654 cm^3
• Polarizability: 20.945732 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - M266175

A 3-aryl substituted Azetidine (A813000).