3-benzyl-3-phenylazetidine

• ChemBase ID: 176612
• Molecular Formular: C16H17N
• Molecular Mass: 223.31288
• Monoisotopic Mass: 223.13609955
• SMILES: C1(CNC1)(c1ccccc1)Cc1ccccc1
• Canonical SMILES: c1ccc(cc1)CC1(CNC1)c1ccccc1
• InChI: InChI=1S/C16H17N/c1-3-7-14(8-4-1)11-16(12-17-13-16)15-9-5-2-6-10-15/h1-10,17H,11-13H2
• InChIKey: IHYUPPBWXMLCAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-benzyl-3-phenylazetidine
• IUPAC Traditional name: 3-benzyl-3-phenylazetidine
• Synonyms: 3-Phenyl-3-(phenylmethyl)azetidine

Database IDs

• CAS Number: 7215-25-0
• PubChem SID: 164232522
• PubChem CID: 23640

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.171968
• LogD (pH = 7.4): 1.0158608
• Log P: 3.3794081
• Molar Refractivity: 71.1401 cm^3
• Polarizability: 28.025833 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - P335960

An azetidine derivative that showed slight sympathomimetic effects in animals during pharmacology studies.

REFERENCES

• Bianchi, B. et al.: Farmaco Ed. Sci., 21, 131 (1966)