3-(azetidin-3-yloxy)-N,N-diethylaniline

• ChemBase ID: 45951
• Molecular Formular: C13H20N2O
• Molecular Mass: 220.3107
• Monoisotopic Mass: 220.15756327
• SMILES: c1c(N(CC)CC)cccc1OC1CNC1
• Canonical SMILES: CCN(c1cccc(c1)OC1CNC1)CC
• InChI: InChI=1S/C13H20N2O/c1-3-15(4-2)11-6-5-7-12(8-11)16-13-9-14-10-13/h5-8,13-14H,3-4,9-10H2,1-2H3
• InChIKey: JXKPZCQIOBNCKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(azetidin-3-yloxy)-N,N-diethylaniline
• IUPAC Traditional name: 3-(azetidin-3-yloxy)-N,N-diethylaniline
• Synonyms: 3-(3-Azetidinyloxy)-N,N-diethylaniline

Database IDs

• MDL Number: MFCD13559904
• PubChem SID: 162050714
• PubChem CID: 53409270

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.75606716
• LogD (pH = 7.4): 0.9520152
• Log P: 2.161073
• Molar Refractivity: 66.8726 cm^3
• Polarizability: 25.841084 Å^3
• Polar Surface Area: 24.5 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false