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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
Names and Synonyms:
1-Propanamine, 3-Chloro-N,N,2-Trimethyl-, Hydrochloride (1:1)
1-Propanamine, 3-chloro-N,N,2-trimethyl-, hydrochloride (1:1)
1-Propanamine, 3-chloro-N,N,2-trimethyl-, hydrochloride
Propylamine, 3-chloro-N,N,2-trimethyl-, hydrochloride
(γ-Chloro-β-methylpropyl)dimethylamine-hydrochloride
2-Methyl-3-(dimethylamino)propyl chloride hydrochloride
3-(Dimethylamino)-2-methylpropyl chloride hydrochloride
2,N,N-Trimethylaminopropyl chloride hydrochloride
1-Chloro-2-methyl-3-(N,N-dimethylamino)propane hydrochloride
1-Chloro-3-(dimethylamino)-2-methylpropane hydrochloride
Identifiers:
SMILES:
CC(CCl)CN(C)C.Cl
InChI:
InChI=1S/C6H14ClN.ClH/c1-6(4-7)5-8(2)3;/h6H,4-5H2,1-3H3;1H
Key Properties
Melting Point
172 °C
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 | 172.10 g/mol | CAS Common Chemistry |
| 172.09900000000002 g/mol | RDKit | |
| 171.05815484 g/mol | RDKit | |
| 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 |
| LogP | 1.8447 | RDKit |
| Molar Refractivity | 45.68600000000003 | RDKit |
