1-benzyl-3,3-dimethylazetidine

• ChemBase ID: 248896
• Molecular Formular: C12H17N
• Molecular Mass: 175.27008
• Monoisotopic Mass: 175.13609955
• SMILES: N1(CC(C1)(C)C)Cc1ccccc1
• Canonical SMILES: CC1(C)CN(C1)Cc1ccccc1
• InChI: InChI=1S/C12H17N/c1-12(2)9-13(10-12)8-11-6-4-3-5-7-11/h3-7H,8-10H2,1-2H3
• InChIKey: WPDLZIHBUNVNLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-3,3-dimethylazetidine
• IUPAC Traditional name: 1-benzyl-3,3-dimethylazetidine
• Synonyms: 1-benzyl-3,3-dimethylazetidine

Database IDs

• MDL Number: MFCD21338041
• PubChem SID: 164304806
• PubChem CID: 13519601

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): -0.16443844
• LogD (pH = 7.4): 1.571113
• Log P: 2.7747526
• Molar Refractivity: 56.2564 cm^3
• Polarizability: 22.238157 Å^3
• Polar Surface Area: 3.24 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.089

Product Information

• Purity: 95%