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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
Names and Synonyms:
1-(Oxetan-3-Yl)Piperazine
Piperazine, 1-(3-oxetanyl)-
1-(3-Oxetanyl)piperazine
1-(Oxetan-3-yl)piperazine
Identifiers:
SMILES:
C1CN(C2COC2)CCN1
InChI:
InChI=1S/C7H14N2O/c1-3-9(4-2-8-1)7-5-10-6-7/h7-8H,1-6H2
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 142.20 g/mol | CAS Common Chemistry |
| 142.202 g/mol | RDKit | |
| 142.110613068 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 |
| LogP | -0.7095999999999993 | RDKit |
| Molar Refractivity | 39.0497 | RDKit |
