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Molecule
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
Identifiers
CAS Registry Number
26586-55-0
SMILES
CC(=O)c1ccc(N2CCN(C)CC2)cc1
InChI Key
IRIZGAMYKHTLKS-UHFFFAOYSA-N
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
Names and Synonyms
- 1-[4-(4-Methyl-1-Piperazinyl)Phenyl]Ethanone Synonym
- Ethanone, 1-[4-(4-methyl-1-piperazinyl)phenyl]- Synonym
- 1-[4-(4-Methyl-1-piperazinyl)phenyl]ethanone Synonym
- 4-(4-Methyl-1-piperazinyl)acetophenone Synonym
- NSC 102840 Synonym
- 1-[4-(4-Methylpiperazino)phenyl]-1-ethanone Synonym
- 1-[4-(4-Methylpiperazin-1-yl)phenyl]ethanone Synonym
- 1-(4-(4-Methylpiperazin-1-yl)phenyl)ethan-1-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 218.30 g/mol | CAS Common Chemistry |
| 218.29999999999995 g/mol | RDKit | |
| 218.3 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 |
| 23.55 Ų | RDKit | |
| 23.09 Ų | chempirical lib | |
| LogP | 1.6410000000000002 | RDKit |
| 1.641 | RDKit | |
| Molar Refractivity | 66.15650000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4615 | RDKit |
| 0.46 | chempirical lib | |
| Exact Mass | 218.141913196 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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 = 218.30 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C13H18N2O.
