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Molecule
1-(2,6-Dimethylphenyl)Piperazine
CAS: 1012-91-5 · C12H18N2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1012-91-5
- Molecular Formula
- C12H18N2
- Molecular Mass
- 190.29 g/mol
Identifiers
CAS Registry Number
1012-91-5
SMILES
Cc1cccc(C)c1N1CCNCC1
InChI Key
JDVUSTNITSGJOH-UHFFFAOYSA-N
InChI
InChI=1S/C12H18N2/c1-10-4-3-5-11(2)12(10)14-8-6-13-7-9-14/h3-5,13H,6-9H2,1-2H3
Names and Synonyms
- 1-(2,6-Dimethylphenyl)Piperazine Systematic Name
- Piperazine, 1-(2,6-dimethylphenyl)- Synonym
- Piperazine, 1-(2,6-xylyl)- Synonym
- 1-(2,6-Dimethylphenyl)piperazine Synonym
- 1-(2,6-Xylyl)piperazine Synonym
- 4-(2,6-Dimethylphenyl)piperazine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 190.29 g/mol | CAS Common Chemistry |
| 190.28999999999996 g/mol | RDKit | |
| Canonical SMILES | C=1C=C(C(=C(C1)C)N2CCNCC2)C | CAS Common Chemistry |
| InChI | InChI=1S/C12H18N2/c1-10-4-3-5-11(2)12(10)14-8-6-13-7-9-14/h3-5,13H,6-9H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=JDVUSTNITSGJOH-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-(2,6-Dimethylphenyl)piperazine | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 15.27 Ų | RDKit |
| 15.04 Ų | chempirical lib | |
| LogP | 1.71304 | RDKit |
| 1.713 | RDKit | |
| Molar Refractivity | 60.998700000000035 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 190.146998576 g/mol | RDKit |
| Boiling Point | 148 °C @ 10 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
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20
0 ppm
| 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 = 190.29 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H18N2.
