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Molecule
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
Identifiers
CAS Registry Number
5407-04-5
SMILES
CN(C)CCCCl.Cl
InChI Key
LJQNMDZRCXJETK-UHFFFAOYSA-N
InChI
InChI=1S/C5H12ClN.ClH/c1-7(2)5-3-4-6;/h3-5H2,1-2H3;1H
Names and Synonyms
- 3-(Dimethylamino)Propyl Chloride Hydrochloride Systematic Name
- 1-Propanamine, 3-chloro-N,N-dimethyl-, hydrochloride (1:1) Synonym
- N,N-Dimethyl-3-chloropropan-1-amine hydrochloride Synonym
- 3-Chloro-N,N-dimethylpropanamine hydrochloride Synonym
- 1-Propanamine, 3-chloro-N,N-dimethyl-, hydrochloride Synonym
- Propylamine, 3-chloro-N,N-dimethyl-, hydrochloride Synonym
- N,N-Dimethyl-3-chloropropylamine hydrochloride Synonym
- 3-(Dimethylamino)-1-propyl chloride hydrochloride Synonym
- 3-Chloro-N,N-dimethylpropylamine hydrochloride Synonym
- 3-Chloro-1-(N,N-dimethylamino)propane hydrochloride Synonym
- 1-Chloro-3-(dimethylamino)propane hydrochloride Synonym
- 3-(Dimethylamino)propyl chloride hydrochloride Synonym
- 3-Chloro-N,N-dimethyl-1-propanamine hydrochloride Synonym
- (3-Chloropropyl)dimethylamine hydrochloride Synonym
- (3-Chloropropyl)dimethylammonium chloride Synonym
- 3-(Dimethylamino)-1-chloropropane hydrochloride Synonym
- N-(3-Chloropropyl)dimethylamine hydrochloride Synonym
- 1-Dimethylamino-3-chloropropane hydrochloride Synonym
- N,N-Dimethyl-N-(3-chloropropyl)amine hydrochloride Synonym
- 3-Chloro-N,N-dimethylpropane-1-amine hydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 158.07 g/mol | CAS Common Chemistry |
| 158.07200000000003 g/mol | RDKit | |
| 158.072 g/mol | RDKit | |
| 158.066 g/mol | chempirical lib | |
| 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 |
| 3.01 Ų | chempirical lib | |
| LogP | 1.5986999999999998 | RDKit |
| 1.5987 | RDKit | |
| Molar Refractivity | 41.13900000000002 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 157.042504776 g/mol | RDKit |
| Boiling Point | 50 °C @ 40 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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.
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MW = 158.07 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H13Cl2N.
