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3-(Dimethylamino)Propyl Chloride Hydrochloride
CAS: 5407-04-5 | C5H13Cl2N
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
5407-04-5
Molecular Formula:
C5H13Cl2N
Molecular Mass:
158.07 g/mol
Names and Synonyms:
3-(Dimethylamino)Propyl Chloride Hydrochloride
1-Propanamine, 3-chloro-N,N-dimethyl-, hydrochloride (1:1)
N,N-Dimethyl-3-chloropropan-1-amine hydrochloride
3-Chloro-N,N-dimethylpropanamine hydrochloride
1-Propanamine, 3-chloro-N,N-dimethyl-, hydrochloride
Propylamine, 3-chloro-N,N-dimethyl-, hydrochloride
N,N-Dimethyl-3-chloropropylamine hydrochloride
3-(Dimethylamino)-1-propyl chloride hydrochloride
3-Chloro-N,N-dimethylpropylamine hydrochloride
3-Chloro-1-(N,N-dimethylamino)propane hydrochloride
1-Chloro-3-(dimethylamino)propane hydrochloride
3-(Dimethylamino)propyl chloride hydrochloride
3-Chloro-N,N-dimethyl-1-propanamine hydrochloride
(3-Chloropropyl)dimethylamine hydrochloride
(3-Chloropropyl)dimethylammonium chloride
3-(Dimethylamino)-1-chloropropane hydrochloride
N-(3-Chloropropyl)dimethylamine hydrochloride
1-Dimethylamino-3-chloropropane hydrochloride
N,N-Dimethyl-N-(3-chloropropyl)amine hydrochloride
3-Chloro-N,N-dimethylpropane-1-amine hydrochloride
Identifiers:
SMILES:
CN(C)CCCCl.Cl
InChI:
InChI=1S/C5H12ClN.ClH/c1-7(2)5-3-4-6;/h3-5H2,1-2H3;1H
Key Properties
Boiling Point
50 °C @ Press: 40 Torr
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 | 158.07 g/mol | CAS Common Chemistry |
| 158.07200000000003 g/mol | RDKit | |
| 157.042504776 g/mol | RDKit | |
| Boiling Point | 50 °C @ Press: 40 Torr | CAS Common Chemistry |
| Canonical SMILES | Cl.ClCCCN(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C5H12ClN.ClH/c1-7(2)5-3-4-6;/h3-5H2,1-2H3;1H | CAS Common Chemistry |
| InChI Key | InChIKey=LJQNMDZRCXJETK-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-(Dimethylamino)propyl chloride hydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 3.24 Ų | RDKit |
| LogP | 1.5986999999999998 | RDKit |
| Molar Refractivity | 41.13900000000002 | RDKit |
