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Molecule
1-(4-Acetylphenyl)Piperazine
CAS: 51639-48-6 · C12H16N2O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 51639-48-6
- Molecular Formula
- C12H16N2O
- Molecular Mass
- 204.27 g/mol
Identifiers
CAS Registry Number
51639-48-6
SMILES
CC(=O)c1ccc(N2CCNCC2)cc1
InChI Key
KPXVKKBJROCIJB-UHFFFAOYSA-N
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
Names and Synonyms
- 1-(4-Acetylphenyl)Piperazine Systematic Name
- Ethanone, 1-[4-(1-piperazinyl)phenyl]- Synonym
- 1-[4-(1-Piperazinyl)phenyl]ethanone Synonym
- N-(4-Acetylphenyl)piperazine Synonym
- 1-[4-(1-Piperazinyl)phenyl]-1-ethanone Synonym
- 4′-Piperazinoacetophenone Synonym
- 1-(p-Acetylphenyl)piperazine Synonym
- 4-(4-Acetylphenyl)piperazine Synonym
- 1-(4-Piperazin-1-ylphenyl)ethanone Synonym
- NSC 109890 Synonym
- 4-(Piperazin-1-yl)acetophenone Synonym
- 1-(4-Acetylphenyl)piperazine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 204.27 g/mol | CAS Common Chemistry |
| 204.27299999999997 g/mol | RDKit | |
| 204.273 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 |
| 32.11 Ų | chempirical lib | |
| LogP | 1.2988 | RDKit |
| Molar Refractivity | 61.52920000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4167 | RDKit |
| 0.42 | chempirical lib | |
| Exact Mass | 204.126263132 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
120
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 204.27 g/mol. Edit any field — others recompute live.
Related
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