3-[(2-methylphenyl)methyl]azetidine

• ChemBase ID: 256824
• Molecular Formular: C11H15N
• Molecular Mass: 161.2435
• Monoisotopic Mass: 161.12044949
• SMILES: N1CC(Cc2c(C)cccc2)C1
• Canonical SMILES: Cc1ccccc1CC1CNC1
• InChI: InChI=1S/C11H15N/c1-9-4-2-3-5-11(9)6-10-7-12-8-10/h2-5,10,12H,6-8H2,1H3
• InChIKey: CFZCCIGTDBZXBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2-methylphenyl)methyl]azetidine
• IUPAC Traditional name: 3-[(2-methylphenyl)methyl]azetidine
• Synonyms: 3-(2-methylbenzyl)azetidine

Database IDs

• CAS Number: 887594-88-9
• MDL Number: MFCD07787178
• PubChem SID: 164312734
• PubChem CID: 16780437

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.96555644
• LogD (pH = 7.4): -0.52675074
• Log P: 2.2666738
• Molar Refractivity: 51.7434 cm^3
• Polarizability: 20.231197 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.203

Product Information

• Purity: 95%