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4-(4-Methyl-1-Piperazinyl)Benzaldehyde
CAS: 27913-99-1 | C12H16N2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
27913-99-1
Molecular Formula:
C12H16N2O
Molecular Mass:
204.27 g/mol
Names and Synonyms:
4-(4-Methyl-1-Piperazinyl)Benzaldehyde
Benzaldehyde, 4-(4-methyl-1-piperazinyl)-
Benzaldehyde, p-(4-methyl-1-piperazinyl)-
4-(4-Methyl-1-piperazinyl)benzaldehyde
4-(4-Methylpiperazino)benzaldehyde
4-(4-Methylpiperazin-1-yl)benzenecarboxaldehyde
1-(4-Formylphenyl)-4-methylpiperazine
Identifiers:
SMILES:
CN1CCN(c2ccc(C=O)cc2)CC1
InChI:
InChI=1S/C12H16N2O/c1-13-6-8-14(9-7-13)12-4-2-11(10-15)3-5-12/h2-5,10H,6-9H2,1H3
Key Properties
Melting Point
58-60 °C
CAS Common Chemistry
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 | 204.27 g/mol | CAS Common Chemistry |
| 204.27299999999997 g/mol | RDKit | |
| 204.126263132 g/mol | RDKit | |
| Canonical SMILES | O=CC1=CC=C(C=C1)N2CCN(C)CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C12H16N2O/c1-13-6-8-14(9-7-13)12-4-2-11(10-15)3-5-12/h2-5,10H,6-9H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=PFODEVGLOVUVHS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 58-60 °C | CAS Common Chemistry |
| Name | 4-(4-Methyl-1-piperazinyl)benzaldehyde | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 23.55 Ų | RDKit |
| LogP | 1.2509000000000001 | RDKit |
| Molar Refractivity | 61.53950000000004 | RDKit |
