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Molecule
1-Acetyl-4-(4-Hydroxyphenyl)Piperazine
CAS: 67914-60-7 · C12H16N2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 67914-60-7
- Molecular Formula
- C12H16N2O2
- Molecular Mass
- 220.27 g/mol
Identifiers
CAS Registry Number
67914-60-7
SMILES
CC(=O)N1CCN(c2ccc(O)cc2)CC1
InChI Key
AGVNLFCRZULMKK-UHFFFAOYSA-N
InChI
InChI=1S/C12H16N2O2/c1-10(15)13-6-8-14(9-7-13)11-2-4-12(16)5-3-11/h2-5,16H,6-9H2,1H3
Names and Synonyms
- 1-Acetyl-4-(4-Hydroxyphenyl)Piperazine Synonym
- Ethanone, 1-[4-(4-hydroxyphenyl)-1-piperazinyl]- Synonym
- Piperazine, 1-acetyl-4-(4-hydroxyphenyl)- Synonym
- 1-[4-(4-Hydroxyphenyl)-1-piperazinyl]ethanone Synonym
- T 1141 Synonym
- 1-Acetyl-4-(p-hydroxyphenyl)piperazine Synonym
- 1-Acetyl-4-(4-hydroxyphenyl)piperazine Synonym
- 4-(4-Acetylpiperazino)phenol Synonym
- 1-[4-(4-Hydroxyphenyl)piperazin-1-yl]ethanone Synonym
- 4-(4-Acetylpiperazin-1-yl)phenol Synonym
- 1-[4-(4-Hydroxyphenyl)piperazin-1-yl]ethan-1-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 220.27 g/mol | CAS Common Chemistry |
| 220.272 g/mol | RDKit | |
| Canonical SMILES | O=C(N1CCN(C2=CC=C(O)C=C2)CC1)C | CAS Common Chemistry |
| InChI | InChI=1S/C12H16N2O2/c1-10(15)13-6-8-14(9-7-13)11-2-4-12(16)5-3-11/h2-5,16H,6-9H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=AGVNLFCRZULMKK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 180 °C @ Solvent: Ethanol | CAS Common Chemistry |
| Name | 1-Acetyl-4-(4-hydroxyphenyl)piperazine | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 43.78 Ų | RDKit |
| 43.32 Ų | chempirical lib | |
| LogP | 1.0607 | RDKit |
| Molar Refractivity | 62.57380000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4167 | RDKit |
| 0.42 | chempirical lib | |
| Exact Mass | 220.121177752 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 |
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200 ppm
180
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20
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| 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 = 220.27 g/mol. Edit any field — others recompute live.
Related
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1-[4-(3-Hydroxyphenyl)-1-Piperazinyl]Ethanone
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