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Molecule
1-(Oxetan-3-Yl)Piperazine
CAS: 1254115-23-5 · C7H14N2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 1254115-23-5
- Molecular Formula
- C7H14N2O
- Molecular Mass
- 142.20 g/mol
Identifiers
CAS Registry Number
1254115-23-5
SMILES
C1CN(C2COC2)CCN1
InChI Key
AOYSLJHKVBSXRU-UHFFFAOYSA-N
InChI
InChI=1S/C7H14N2O/c1-3-9(4-2-8-1)7-5-10-6-7/h7-8H,1-6H2
Names and Synonyms
- 1-(Oxetan-3-Yl)Piperazine Systematic Name
- Piperazine, 1-(3-oxetanyl)- Synonym
- 1-(3-Oxetanyl)piperazine Synonym
- 1-(Oxetan-3-yl)piperazine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 142.20 g/mol | CAS Common Chemistry |
| 142.202 g/mol | RDKit | |
| Canonical SMILES | O1CC(N2CCNCC2)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H14N2O/c1-3-9(4-2-8-1)7-5-10-6-7/h7-8H,1-6H2 | CAS Common Chemistry |
| InChI Key | InChIKey=AOYSLJHKVBSXRU-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-(Oxetan-3-yl)piperazine | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 24.5 Ų | RDKit |
| 24.27 Ų | chempirical lib | |
| LogP | -0.7095999999999993 | RDKit |
| -0.7096 | RDKit | |
| Molar Refractivity | 39.0497 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 142.110613068 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 142.20 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H14N2O.
