2-(4-methoxyphenyl)azetidine

• ChemBase ID: 50420
• Molecular Formular: C10H13NO
• Molecular Mass: 163.21632
• Monoisotopic Mass: 163.09971404
• SMILES: N1C(c2ccc(cc2)OC)CC1
• Canonical SMILES: COc1ccc(cc1)C1CCN1
• InChI: InChI=1S/C10H13NO/c1-12-9-4-2-8(3-5-9)10-6-7-11-10/h2-5,10-11H,6-7H2,1H3
• InChIKey: JGRQFXJWMOUDTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methoxyphenyl)azetidine
• IUPAC Traditional name: 2-(4-methoxyphenyl)azetidine
• Synonyms: 2-(4-Methoxyphenyl)azetidine

Database IDs

• MDL Number: MFCD13562992
• PubChem SID: 162055183
• PubChem CID: 53408761

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.8907772
• LogD (pH = 7.4): -1.1075586
• Log P: 1.3221252
• Molar Refractivity: 48.3358 cm^3
• Polarizability: 19.174406 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false