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1-(2-Phenylethyl)Piperazine
CAS: 5321-49-3 | C12H18N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
5321-49-3
Molecular Formula:
C12H18N2
Molecular Mass:
190.29 g/mol
Names and Synonyms:
1-(2-Phenylethyl)Piperazine
Piperazine, 1-(2-phenylethyl)-
Piperazine, 1-phenethyl-
1-(2-Phenylethyl)piperazine
1-Phenethylpiperazine
N-(β-Phenylethyl)piperazine
N-Phenethylpiperazine
4-Phenethylpiperazine
N-(2-Phenylethyl)piperazine
Identifiers:
SMILES:
c1ccc(CCN2CCNCC2)cc1
InChI:
InChI=1S/C12H18N2/c1-2-4-12(5-3-1)6-9-14-10-7-13-8-11-14/h1-5,13H,6-11H2
Key Properties
Boiling Point
156-158 °C @ Press: 10 Torr
CAS Common Chemistry
Melting Point
156 °C
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 | 190.29 g/mol | CAS Common Chemistry |
| 190.146998576 g/mol | RDKit | |
| Boiling Point | 156-158 °C @ Press: 10 Torr | CAS Common Chemistry |
| Canonical SMILES | C=1C=CC(=CC1)CCN2CCNCC2 | CAS Common Chemistry |
| InChI | InChI=1S/C12H18N2/c1-2-4-12(5-3-1)6-9-14-10-7-13-8-11-14/h1-5,13H,6-11H2 | CAS Common Chemistry |
| InChI Key | InChIKey=LKUAPSRIYZLAAO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 156 °C | CAS Common Chemistry |
| Name | 1-(2-Phenylethyl)piperazine | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 15.27 Ų | RDKit |
| LogP | 1.1342999999999996 | RDKit |
| Molar Refractivity | 59.455700000000036 | RDKit |
