2-[(4-methoxyphenyl)methyl]azetidine

• ChemBase ID: 238195
• Molecular Formular: C11H15NO
• Molecular Mass: 177.2429
• Monoisotopic Mass: 177.11536411
• SMILES: N1C(Cc2ccc(cc2)OC)CC1
• Canonical SMILES: COc1ccc(cc1)CC1CCN1
• InChI: InChI=1S/C11H15NO/c1-13-11-4-2-9(3-5-11)8-10-6-7-12-10/h2-5,10,12H,6-8H2,1H3
• InChIKey: WLFCZZGVSCGEAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-methoxyphenyl)methyl]azetidine
• IUPAC Traditional name: 2-[(4-methoxyphenyl)methyl]azetidine
• Synonyms: 2-[(4-methoxyphenyl)methyl]azetidine

Database IDs

• MDL Number: MFCD22375353
• PubChem SID: 164294105
• PubChem CID: 71756117

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.6224074
• LogD (pH = 7.4): -1.2113445
• Log P: 1.6107864
• Molar Refractivity: 53.0908 cm^3
• Polarizability: 20.943487 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.823

Product Information

• Purity: 95%