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Molecule
1-Propanamine, 2-Chloro-N,N-Dimethyl-, Hydrochloride (1:1)
CAS: 4584-49-0 · C5H13Cl2N
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 4584-49-0
- Molecular Formula
- C5H13Cl2N
- Molecular Mass
- 158.07 g/mol
Identifiers
CAS Registry Number
4584-49-0
SMILES
CC(Cl)CN(C)C.Cl
InChI Key
OCWGRWAYARCRTQ-UHFFFAOYSA-N
InChI
InChI=1S/C5H12ClN.ClH/c1-5(6)4-7(2)3;/h5H,4H2,1-3H3;1H
Names and Synonyms
- 1-Propanamine, 2-Chloro-N,N-Dimethyl-, Hydrochloride (1:1) Systematic Name
- (2-Chloropropyl)dimethylamine hydrochloride Synonym
- 2-Chloro-N,N-dimethylpropylamine hydrochloride Synonym
- (2-Chloropropyl)dimethylazanium chloride Synonym
- 1-Propanamine, 2-chloro-N,N-dimethyl-, hydrochloride (1:1) Synonym
- Propylamine, 2-chloro-N,N-dimethyl-, hydrochloride Synonym
- 1-Propanamine, 2-chloro-N,N-dimethyl-, hydrochloride Synonym
- 2-Chloro-N,N-dimethyl-1-propanamine hydrochloride Synonym
- 1-Methyl-2-dimethylaminoethyl chloride hydrochloride Synonym
- (2-Chloropropyl)dimethylamine monohydrochloride Synonym
- N,N-Dimethyl-2-chloropropylamine hydrochloride Synonym
- 2-(Dimethylamino)isopropyl chloride hydrochloride Synonym
- 2-(Dimethylamino)-1-methylethyl chloride hydrochloride Synonym
- 2-Chloro-N′,N′-dimethylaminopropane hydrochloride Synonym
- 2-Chloro-N,N-dimethylaminopropane hydrochloride Synonym
- 1-(Dimethylamino)-2-chloropropane hydrochloride Synonym
- Dimethylaminoisopropyl chloride hydrochloride Synonym
- 1-Dimethylamino-2-propyl chloride hydrochloride Synonym
- NSC 53532 Synonym
- NSC 5367 Synonym
- 1-Dimethylaminopropan-2-yl chloride 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.ClC(C)CN(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C5H12ClN.ClH/c1-5(6)4-7(2)3;/h5H,4H2,1-3H3;1H | CAS Common Chemistry |
| InChI Key | InChIKey=OCWGRWAYARCRTQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 196 °C | CAS Common Chemistry |
| Name | 1-Propanamine, 2-chloro-N,N-dimethyl-, hydrochloride (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 3.24 Ų | RDKit |
| 3.01 Ų | chempirical lib | |
| LogP | 1.5971 | RDKit |
| Molar Refractivity | 41.11700000000002 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 157.042504776 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.
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MW = 158.07 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H13Cl2N.
