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1-(2-Ethoxyphenyl)Piperazine
CAS: 13339-01-0 | C12H18N2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
13339-01-0
Molecular Formula:
C12H18N2O
Molecular Mass:
206.29 g/mol
Names and Synonyms:
1-(2-Ethoxyphenyl)Piperazine
Piperazine, 1-(2-ethoxyphenyl)-
Piperazine, 1-(o-ethoxyphenyl)-
1-(2-Ethoxyphenyl)piperazine
1-(o-Ethoxyphenyl)piperazine
4-(2-Ethoxyphenyl)piperazine
4-(2-Ethoxyphenyl)-1-piperazine
N-(2-Ethoxyphenyl)piperazine
Identifiers:
SMILES:
CCOc1ccccc1N1CCNCC1
InChI:
InChI=1S/C12H18N2O/c1-2-15-12-6-4-3-5-11(12)14-9-7-13-8-10-14/h3-6,13H,2,7-10H2,1H3
Key Properties
Boiling Point
112-114 °C @ Press: 0.08 Torr
CAS Common Chemistry
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 | 206.29 g/mol | CAS Common Chemistry |
| 206.28899999999993 g/mol | RDKit | |
| 206.141913196 g/mol | RDKit | |
| Boiling Point | 112-114 °C @ Press: 0.08 Torr | CAS Common Chemistry |
| Canonical SMILES | O(C=1C=CC=CC1N2CCNCC2)CC | CAS Common Chemistry |
| InChI | InChI=1S/C12H18N2O/c1-2-15-12-6-4-3-5-11(12)14-9-7-13-8-10-14/h3-6,13H,2,7-10H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=FBQIUSDQWOLCNY-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-(2-Ethoxyphenyl)piperazine | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 24.5 Ų | RDKit |
| LogP | 1.4949 | RDKit |
| Molar Refractivity | 62.693700000000035 | RDKit |
