3-(3-phenylpropoxy)azetidine

• ChemBase ID: 45971
• Molecular Formular: C12H17NO
• Molecular Mass: 191.26948
• Monoisotopic Mass: 191.13101417
• SMILES: N1CC(C1)OCCCc1ccccc1
• Canonical SMILES: C(OC1CNC1)CCc1ccccc1
• InChI: InChI=1S/C12H17NO/c1-2-5-11(6-3-1)7-4-8-14-12-9-13-10-12/h1-3,5-6,12-13H,4,7-10H2
• InChIKey: OYMDGHCTSJACIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-phenylpropoxy)azetidine
• IUPAC Traditional name: 3-(3-phenylpropoxy)azetidine
• Synonyms: 3-(3-Phenylpropoxy)azetidine

Database IDs

• MDL Number: MFCD13559919
• PubChem SID: 162050734
• PubChem CID: 53409284

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.8492242
• LogD (pH = 7.4): 0.7231022
• Log P: 2.106091
• Molar Refractivity: 57.4067 cm^3
• Polarizability: 22.808058 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false