3-(2,3-dihydro-1H-inden-5-yloxy)azetidine

• ChemBase ID: 46068
• Molecular Formular: C12H15NO
• Molecular Mass: 189.2536
• Monoisotopic Mass: 189.11536411
• SMILES: N1CC(Oc2cc3c(cc2)CCC3)C1
• Canonical SMILES: N1CC(C1)Oc1ccc2c(c1)CCC2
• InChI: InChI=1S/C12H15NO/c1-2-9-4-5-11(6-10(9)3-1)14-12-7-13-8-12/h4-6,12-13H,1-3,7-8H2
• InChIKey: GTVNJUMCQWMCJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,3-dihydro-1H-inden-5-yloxy)azetidine
• IUPAC Traditional name: 3-(2,3-dihydro-1H-inden-5-yloxy)azetidine
• Synonyms: 3-Azetidinyl 2,3-dihydro-1H-inden-5-yl ether

Database IDs

• MDL Number: MFCD13559971
• PubChem SID: 162050831
• PubChem CID: 53409692

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.51326317
• LogD (pH = 7.4): 1.131143
• Log P: 2.3470988
• Molar Refractivity: 55.828 cm^3
• Polarizability: 21.973143 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false