3-{[4-(propan-2-yl)phenyl]methyl}azetidine

• ChemBase ID: 171944
• Molecular Formular: C13H19N
• Molecular Mass: 189.29666
• Monoisotopic Mass: 189.15174961
• SMILES: C1(CNC1)Cc1ccc(cc1)C(C)C
• Canonical SMILES: CC(c1ccc(cc1)CC1CNC1)C
• InChI: InChI=1S/C13H19N/c1-10(2)13-5-3-11(4-6-13)7-12-8-14-9-12/h3-6,10,12,14H,7-9H2,1-2H3
• InChIKey: LNQQQHXIJINEJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[4-(propan-2-yl)phenyl]methyl}azetidine
• IUPAC Traditional name: 3-[(4-isopropylphenyl)methyl]azetidine
• Synonyms: 3-[[(4-(1-methylethyl)phenyl]methyl]azetidine; 3-[(4-Isopropylphenyl)methyl]azetidine

Database IDs

• CAS Number: 937622-20-3
• PubChem SID: 164227854
• PubChem CID: 16780223

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.23402245
• LogD (pH = 7.4): 0.203283
• Log P: 2.9982617
• Molar Refractivity: 60.893 cm^3
• Polarizability: 23.92325 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - I872885

A 3-aryl substituted Azetidine (A813000).