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1-[4-(3-Hydroxyphenyl)-1-Piperazinyl]Ethanone
CAS: 67915-02-0 | C12H16N2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
67915-02-0
Molecular Formula:
C12H16N2O2
Molecular Mass:
220.27 g/mol
Names and Synonyms:
1-[4-(3-Hydroxyphenyl)-1-Piperazinyl]Ethanone
Ethanone, 1-[4-(3-hydroxyphenyl)-1-piperazinyl]-
Piperazine, 1-acetyl-4-(3-hydroxyphenyl)-
1-[4-(3-Hydroxyphenyl)-1-piperazinyl]ethanone
3-[4-(Acetyl)piperazin-1-yl]phenol
Identifiers:
SMILES:
CC(=O)N1CCN(c2cccc(O)c2)CC1
InChI:
InChI=1S/C12H16N2O2/c1-10(15)13-5-7-14(8-6-13)11-3-2-4-12(16)9-11/h2-4,9,16H,5-8H2,1H3
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 | 220.27 g/mol | CAS Common Chemistry |
| 220.272 g/mol | RDKit | |
| 220.121177752 g/mol | RDKit | |
| Canonical SMILES | O=C(N1CCN(C=2C=CC=C(O)C2)CC1)C | CAS Common Chemistry |
| InChI | InChI=1S/C12H16N2O2/c1-10(15)13-5-7-14(8-6-13)11-3-2-4-12(16)9-11/h2-4,9,16H,5-8H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=IQFHOABEFGNIQX-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-[4-(3-Hydroxyphenyl)-1-piperazinyl]ethanone | 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 |
| LogP | 1.0607 | RDKit |
| Molar Refractivity | 62.57380000000004 | RDKit |
