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Molecule
1-Propanamine, 3-Chloro-N,N,2-Trimethyl-, Hydrochloride (1:1)
CAS: 4261-67-0 · C6H15Cl2N
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 4261-67-0
- Molecular Formula
- C6H15Cl2N
- Molecular Mass
- 172.10 g/mol
Identifiers
CAS Registry Number
4261-67-0
SMILES
CC(CCl)CN(C)C.Cl
InChI Key
SOMIBONUMGNAEP-UHFFFAOYSA-N
InChI
InChI=1S/C6H14ClN.ClH/c1-6(4-7)5-8(2)3;/h6H,4-5H2,1-3H3;1H
Names and Synonyms
- 1-Propanamine, 3-Chloro-N,N,2-Trimethyl-, Hydrochloride (1:1) Synonym
- 1-Propanamine, 3-chloro-N,N,2-trimethyl-, hydrochloride (1:1) Synonym
- 1-Propanamine, 3-chloro-N,N,2-trimethyl-, hydrochloride Synonym
- Propylamine, 3-chloro-N,N,2-trimethyl-, hydrochloride Synonym
- (γ-Chloro-β-methylpropyl)dimethylamine-hydrochloride Synonym
- 2-Methyl-3-(dimethylamino)propyl chloride hydrochloride Synonym
- 3-(Dimethylamino)-2-methylpropyl chloride hydrochloride Synonym
- 2,N,N-Trimethylaminopropyl chloride hydrochloride Synonym
- 1-Chloro-2-methyl-3-(N,N-dimethylamino)propane hydrochloride Synonym
- 1-Chloro-3-(dimethylamino)-2-methylpropane hydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 172.10 g/mol | CAS Common Chemistry |
| 172.09900000000002 g/mol | RDKit | |
| 172.099 g/mol | RDKit | |
| 172.093 g/mol | chempirical lib | |
| Canonical SMILES | Cl.ClCC(C)CN(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C6H14ClN.ClH/c1-6(4-7)5-8(2)3;/h6H,4-5H2,1-3H3;1H | CAS Common Chemistry |
| InChI Key | InChIKey=SOMIBONUMGNAEP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 172 °C | CAS Common Chemistry |
| Name | 1-Propanamine, 3-chloro-N,N,2-trimethyl-, hydrochloride (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 9 | 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 | 1.8447 | RDKit |
| Molar Refractivity | 45.68600000000003 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 171.05815484 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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0 ppm
| 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 = 172.10 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H15Cl2N.
