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Molecule
Piperazine, 1-(3-Chloropropyl)-4-Methyl-, Hydrochloride (1:2)
CAS: 2031-23-4 · C8H19Cl3N2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2031-23-4
- Molecular Formula
- C8H19Cl3N2
- Molecular Mass
- 249.61 g/mol
Identifiers
CAS Registry Number
2031-23-4
SMILES
CN1CCN(CCCCl)CC1.Cl.Cl
InChI Key
RRZYWKLLIIIINP-UHFFFAOYSA-N
InChI
InChI=1S/C8H17ClN2.2ClH/c1-10-5-7-11(8-6-10)4-2-3-9;;/h2-8H2,1H3;2*1H
Names and Synonyms
- Piperazine, 1-(3-Chloropropyl)-4-Methyl-, Hydrochloride (1:2) Synonym
- Piperazine, 1-(3-chloropropyl)-4-methyl-, hydrochloride (1:2) Synonym
- Piperazine, 1-(3-chloropropyl)-4-methyl-, dihydrochloride Synonym
- 3-(4-Methyl-1-piperazinyl)propyl chloride dihydrochloride Synonym
- 1-(3-Chloropropyl)-4-methylpiperazine dihydrochloride Synonym
- 4-(3-Chloropropyl)-1-methylpiperazine dihydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 249.61 g/mol | CAS Common Chemistry |
| 249.613 g/mol | RDKit | |
| 249.604 g/mol | chempirical lib | |
| Canonical SMILES | Cl.ClCCCN1CCN(C)CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H17ClN2.2ClH/c1-10-5-7-11(8-6-10)4-2-3-9;;/h2-8H2,1H3;2*1H | CAS Common Chemistry |
| InChI Key | InChIKey=RRZYWKLLIIIINP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 255-257 °C (decomp) @ Solvent: Ethanol | CAS Common Chemistry |
| Name | Piperazine, 1-(3-chloropropyl)-4-methyl-, hydrochloride (1:2) | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 6.48 Ų | RDKit |
| 6.02 Ų | chempirical lib | |
| LogP | 1.7062999999999997 | RDKit |
| 1.7063 | RDKit | |
| Molar Refractivity | 63.770000000000046 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 248.06138164799998 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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| 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 = 249.61 g/mol. Edit any field — others recompute live.
