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Molecule
4-(4-Methyl-1-Piperazinyl)Benzaldehyde
CAS: 27913-99-1 · C12H16N2O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 27913-99-1
- Molecular Formula
- C12H16N2O
- Molecular Mass
- 204.27 g/mol
Identifiers
CAS Registry Number
27913-99-1
SMILES
CN1CCN(c2ccc(C=O)cc2)CC1
InChI Key
PFODEVGLOVUVHS-UHFFFAOYSA-N
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
Names and Synonyms
- 4-(4-Methyl-1-Piperazinyl)Benzaldehyde Systematic Name
- Benzaldehyde, 4-(4-methyl-1-piperazinyl)- Synonym
- Benzaldehyde, p-(4-methyl-1-piperazinyl)- Synonym
- 4-(4-Methyl-1-piperazinyl)benzaldehyde Synonym
- 4-(4-Methylpiperazino)benzaldehyde Synonym
- 4-(4-Methylpiperazin-1-yl)benzenecarboxaldehyde Synonym
- 1-(4-Formylphenyl)-4-methylpiperazine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 204.27 g/mol | CAS Common Chemistry |
| 204.27299999999997 g/mol | RDKit | |
| 204.273 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 |
| 23.09 Ų | chempirical lib | |
| LogP | 1.2509000000000001 | RDKit |
| 1.2509 | RDKit | |
| Molar Refractivity | 61.53950000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4167 | RDKit |
| 0.42 | chempirical lib | |
| Exact Mass | 204.126263132 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 |
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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 = 204.27 g/mol. Edit any field — others recompute live.
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