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1-(1-Phenylethyl)Piperazine
CAS: 69628-75-7 | C12H18N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
69628-75-7
Molecular Formula:
C12H18N2
Molecular Mass:
190.29 g/mol
Names and Synonyms:
1-(1-Phenylethyl)Piperazine
Piperazine, 1-(1-phenylethyl)-
Piperazine, 1-(α-methylbenzyl)-
1-(1-Phenylethyl)piperazine
1-(α-Methylbenzyl)piperazine
Identifiers:
SMILES:
CC(c1ccccc1)N1CCNCC1
InChI:
InChI=1S/C12H18N2/c1-11(12-5-3-2-4-6-12)14-9-7-13-8-10-14/h2-6,11,13H,7-10H2,1H3
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 |
| 190.28999999999994 g/mol | RDKit | |
| 190.146998576 g/mol | RDKit | |
| Canonical SMILES | C=1C=CC(=CC1)C(N2CCNCC2)C | CAS Common Chemistry |
| InChI | InChI=1S/C12H18N2/c1-11(12-5-3-2-4-6-12)14-9-7-13-8-10-14/h2-6,11,13H,7-10H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=PYBNQKSXWAIBKN-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-(1-Phenylethyl)piperazine | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 15.27 Ų | RDKit |
| LogP | 1.6527999999999998 | RDKit |
| Molar Refractivity | 59.29970000000004 | RDKit |
