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1-[4-(4-Methyl-1-Piperazinyl)Phenyl]Ethanone
CAS: 26586-55-0 | C13H18N2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
26586-55-0
Molecular Formula:
C13H18N2O
Molecular Mass:
218.30 g/mol
Names and Synonyms:
1-[4-(4-Methyl-1-Piperazinyl)Phenyl]Ethanone
Ethanone, 1-[4-(4-methyl-1-piperazinyl)phenyl]-
1-[4-(4-Methyl-1-piperazinyl)phenyl]ethanone
4-(4-Methyl-1-piperazinyl)acetophenone
NSC 102840
1-[4-(4-Methylpiperazino)phenyl]-1-ethanone
1-[4-(4-Methylpiperazin-1-yl)phenyl]ethanone
1-(4-(4-Methylpiperazin-1-yl)phenyl)ethan-1-one
Identifiers:
SMILES:
CC(=O)c1ccc(N2CCN(C)CC2)cc1
InChI:
InChI=1S/C13H18N2O/c1-11(16)12-3-5-13(6-4-12)15-9-7-14(2)8-10-15/h3-6H,7-10H2,1-2H3
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 | 218.30 g/mol | CAS Common Chemistry |
| 218.29999999999995 g/mol | RDKit | |
| 218.141913196 g/mol | RDKit | |
| Canonical SMILES | O=C(C1=CC=C(C=C1)N2CCN(C)CC2)C | CAS Common Chemistry |
| InChI | InChI=1S/C13H18N2O/c1-11(16)12-3-5-13(6-4-12)15-9-7-14(2)8-10-15/h3-6H,7-10H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=IRIZGAMYKHTLKS-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-[4-(4-Methyl-1-piperazinyl)phenyl]ethanone | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 23.550000000000004 Ų | RDKit |
| LogP | 1.6410000000000002 | RDKit |
| Molar Refractivity | 66.15650000000004 | RDKit |
