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Molecule
1-(3-Chlorophenyl)-4-(3-Chloropropyl)Piperazine Hydrochloride (1:1)
CAS: 52605-52-4 · C13H19Cl3N2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 52605-52-4
- Molecular Formula
- C13H19Cl3N2
- Molecular Mass
- 309.67 g/mol
Identifiers
CAS Registry Number
52605-52-4
SMILES
Cl.ClCCCN1CCN(c2cccc(Cl)c2)CC1
InChI Key
JVLRNANYLVRULL-UHFFFAOYSA-N
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
Names and Synonyms
- 1-(3-Chlorophenyl)-4-(3-Chloropropyl)Piperazine Hydrochloride (1:1) Synonym
- Piperazine, 1-(3-chlorophenyl)-4-(3-chloropropyl)-, hydrochloride (1:1) Synonym
- Piperazine, 1-(3-chlorophenyl)-4-(3-chloropropyl)-, monohydrochloride Synonym
- 1-(3-Chlorophenyl)-4-(3-chloropropyl)piperazine hydrochloride (1:1) Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 309.67 g/mol | CAS Common Chemistry |
| 309.6680000000001 g/mol | RDKit | |
| 309.668 g/mol | RDKit | |
| 309.659 g/mol | chempirical lib | |
| 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 |
| 6.02 Ų | chempirical lib | |
| LogP | 3.5127000000000024 | RDKit |
| 3.5127 | RDKit | |
| Molar Refractivity | 82.69000000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5385 | RDKit |
| 0.54 | chempirical lib | |
| Exact Mass | 308.061381648 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 |
|---|
200 ppm
180
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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 = 309.67 g/mol. Edit any field — others recompute live.
