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1-(3-Chlorophenyl)-4-(3-Chloropropyl)Piperazine Hydrochloride (1:1)
CAS: 52605-52-4 | C13H19Cl3N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
52605-52-4
Molecular Formula:
C13H19Cl3N2
Molecular Mass:
309.67 g/mol
Names and Synonyms:
1-(3-Chlorophenyl)-4-(3-Chloropropyl)Piperazine Hydrochloride (1:1)
Piperazine, 1-(3-chlorophenyl)-4-(3-chloropropyl)-, hydrochloride (1:1)
Piperazine, 1-(3-chlorophenyl)-4-(3-chloropropyl)-, monohydrochloride
1-(3-Chlorophenyl)-4-(3-chloropropyl)piperazine hydrochloride (1:1)
Identifiers:
SMILES:
Cl.ClCCCN1CCN(c2cccc(Cl)c2)CC1
InChI:
InChI=1S/C13H18Cl2N2.ClH/c14-5-2-6-16-7-9-17(10-8-16)13-4-1-3-12(15)11-13;/h1,3-4,11H,2,5-10H2;1H
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 | 309.67 g/mol | CAS Common Chemistry |
| 309.6680000000001 g/mol | RDKit | |
| 308.061381648 g/mol | RDKit | |
| Canonical SMILES | Cl.ClC1=CC=CC(=C1)N2CCN(CC2)CCCCl | CAS Common Chemistry |
| InChI | InChI=1S/C13H18Cl2N2.ClH/c14-5-2-6-16-7-9-17(10-8-16)13-4-1-3-12(15)11-13;/h1,3-4,11H,2,5-10H2;1H | CAS Common Chemistry |
| InChI Key | InChIKey=JVLRNANYLVRULL-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-(3-Chlorophenyl)-4-(3-chloropropyl)piperazine hydrochloride (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 6.48 Ų | RDKit |
| LogP | 3.5127000000000024 | RDKit |
| Molar Refractivity | 82.69000000000004 | RDKit |
