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1-(4-Acetylphenyl)Piperazine
CAS: 51639-48-6 | C12H16N2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
51639-48-6
Molecular Formula:
C12H16N2O
Molecular Mass:
204.27 g/mol
Names and Synonyms:
1-(4-Acetylphenyl)Piperazine
Ethanone, 1-[4-(1-piperazinyl)phenyl]-
1-[4-(1-Piperazinyl)phenyl]ethanone
N-(4-Acetylphenyl)piperazine
1-[4-(1-Piperazinyl)phenyl]-1-ethanone
4′-Piperazinoacetophenone
1-(p-Acetylphenyl)piperazine
4-(4-Acetylphenyl)piperazine
1-(4-Piperazin-1-ylphenyl)ethanone
NSC 109890
4-(Piperazin-1-yl)acetophenone
1-(4-Acetylphenyl)piperazine
Identifiers:
SMILES:
CC(=O)c1ccc(N2CCNCC2)cc1
InChI:
InChI=1S/C12H16N2O/c1-10(15)11-2-4-12(5-3-11)14-8-6-13-7-9-14/h2-5,13H,6-9H2,1H3
Key Properties
Melting Point
95 °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 | 204.27 g/mol | CAS Common Chemistry |
| 204.27299999999997 g/mol | RDKit | |
| 204.126263132 g/mol | RDKit | |
| Canonical SMILES | O=C(C1=CC=C(C=C1)N2CCNCC2)C | CAS Common Chemistry |
| InChI | InChI=1S/C12H16N2O/c1-10(15)11-2-4-12(5-3-11)14-8-6-13-7-9-14/h2-5,13H,6-9H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=KPXVKKBJROCIJB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 95 °C | CAS Common Chemistry |
| Name | 1-(4-Acetylphenyl)piperazine | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 32.34 Ų | RDKit |
| LogP | 1.2988 | RDKit |
| Molar Refractivity | 61.52920000000003 | RDKit |
