3,3-dimethyl-2-phenylazetidine

• ChemBase ID: 263102
• Molecular Formular: C11H15N
• Molecular Mass: 161.2435
• Monoisotopic Mass: 161.12044949
• SMILES: N1C(C(C1)(C)C)c1ccccc1
• Canonical SMILES: CC1(C)CNC1c1ccccc1
• InChI: InChI=1S/C11H15N/c1-11(2)8-12-10(11)9-6-4-3-5-7-9/h3-7,10,12H,8H2,1-2H3
• InChIKey: QPEZEDNCUGQGIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3-dimethyl-2-phenylazetidine
• IUPAC Traditional name: 3,3-dimethyl-2-phenylazetidine
• Synonyms: 3,3-dimethyl-2-phenylazetidine

Database IDs

• MDL Number: MFCD11204151
• PubChem SID: 164319012
• PubChem CID: 43150983

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.7557051
• LogD (pH = 7.4): 0.09088878
• Log P: 2.4514716
• Molar Refractivity: 50.6319 cm^3
• Polarizability: 20.390558 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.413

Product Information

• Purity: 95%