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1-(3-Chloropropyl)-4-Methylpiperazine
CAS: 104-16-5 | C8H17ClN2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
104-16-5
Molecular Formula:
C8H17ClN2
Molecular Mass:
176.69 g/mol
Names and Synonyms:
1-(3-Chloropropyl)-4-Methylpiperazine
Piperazine, 1-(3-chloropropyl)-4-methyl-
1-(3-Chloropropyl)-4-methylpiperazine
3-(4-Methylpiperazino)propyl chloride
1-Methyl-4-(3-chloropropyl)piperazine
1-Chloro-3-(4-methyl-1-piperazinyl)propane
N-(3-Chloropropyl)-N′-methylpiperazine
3-(4-Methyl-1-piperazinyl)propyl chloride
N-Methylpiperazinopropyl chloride
Identifiers:
SMILES:
CN1CCN(CCCCl)CC1
InChI:
InChI=1S/C8H17ClN2/c1-10-5-7-11(8-6-10)4-2-3-9/h2-8H2,1H3
Key Properties
Boiling Point
82-83 °C @ Press: 3 Torr
CAS Common Chemistry
Melting Point
128-130 °C @ Solvent: Acetone
CAS Common Chemistry
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 | 176.69 g/mol | CAS Common Chemistry |
| 176.69099999999997 g/mol | RDKit | |
| 176.10802622399999 g/mol | RDKit | |
| Boiling Point | 82-83 °C @ Press: 3 Torr | CAS Common Chemistry |
| 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 |
| LogP | 0.8626999999999998 | RDKit |
| Molar Refractivity | 49.274000000000036 | RDKit |
