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1-(2,5-Dimethylphenyl)Piperazine
CAS: 1013-25-8 | C12H18N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1013-25-8
Molecular Formula:
C12H18N2
Molecular Mass:
190.29 g/mol
Names and Synonyms:
1-(2,5-Dimethylphenyl)Piperazine
Piperazine, 1-(2,5-dimethylphenyl)-
Piperazine, 1-(2,5-xylyl)-
1-(2,5-Dimethylphenyl)piperazine
1-(2,5-Xylyl)piperazine
N-2,5-Xylylpiperazine
N-(2,5-Dimethylphenyl)piperazine
Identifiers:
SMILES:
Cc1ccc(C)c(N2CCNCC2)c1
InChI:
InChI=1S/C12H18N2/c1-10-3-4-11(2)12(9-10)14-7-5-13-6-8-14/h3-4,9,13H,5-8H2,1-2H3
Key Properties
Boiling Point
105-108 °C @ Press: 1 Torr
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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5
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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 | 190.29 g/mol | CAS Common Chemistry |
| 190.146998576 g/mol | RDKit | |
| Boiling Point | 105-108 °C @ Press: 1 Torr | CAS Common Chemistry |
| Canonical SMILES | C=1C=C(C(=CC1C)N2CCNCC2)C | CAS Common Chemistry |
| InChI | InChI=1S/C12H18N2/c1-10-3-4-11(2)12(9-10)14-7-5-13-6-8-14/h3-4,9,13H,5-8H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=YRIFWVMRUFKWLM-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-(2,5-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 |
| LogP | 1.71304 | RDKit |
| Molar Refractivity | 60.998700000000035 | RDKit |
