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Molecule
1-(3-Chloropropyl)-4-Methylpiperazine
CAS: 104-16-5 · C8H17ClN2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 104-16-5
- Molecular Formula
- C8H17ClN2
- Molecular Mass
- 176.69 g/mol
Identifiers
CAS Registry Number
104-16-5
SMILES
CN1CCN(CCCCl)CC1
InChI Key
AUERUDPETOKUPT-UHFFFAOYSA-N
InChI
InChI=1S/C8H17ClN2/c1-10-5-7-11(8-6-10)4-2-3-9/h2-8H2,1H3
Names and Synonyms
- 1-(3-Chloropropyl)-4-Methylpiperazine Systematic Name
- Piperazine, 1-(3-chloropropyl)-4-methyl- Synonym
- 1-(3-Chloropropyl)-4-methylpiperazine Synonym
- 3-(4-Methylpiperazino)propyl chloride Synonym
- 1-Methyl-4-(3-chloropropyl)piperazine Synonym
- 1-Chloro-3-(4-methyl-1-piperazinyl)propane Synonym
- N-(3-Chloropropyl)-N′-methylpiperazine Synonym
- 3-(4-Methyl-1-piperazinyl)propyl chloride Synonym
- N-Methylpiperazinopropyl chloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 176.69 g/mol | CAS Common Chemistry |
| 176.69099999999997 g/mol | RDKit | |
| 176.691 g/mol | RDKit | |
| 176.688 g/mol | chempirical lib | |
| Canonical SMILES | ClCCCN1CCN(C)CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H17ClN2/c1-10-5-7-11(8-6-10)4-2-3-9/h2-8H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=AUERUDPETOKUPT-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 128-130 °C @ Solvent: Acetone | CAS Common Chemistry |
| Name | 1-(3-Chloropropyl)-4-methylpiperazine | CAS Common Chemistry |
| Heavy Atom Count | 11 | 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 | 0.8626999999999998 | RDKit |
| 0.8627 | RDKit | |
| Molar Refractivity | 49.274000000000036 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 176.10802622399999 g/mol | RDKit |
| Boiling Point | 82-83 °C @ 3 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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 = 176.69 g/mol. Edit any field — others recompute live.
