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Molecule
2-Propanamine, N-(2-Chloroethyl)-N-(1-Methylethyl)-, Hydrochloride (1:1)
CAS: 4261-68-1 · C8H19Cl2N
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 4261-68-1
- Molecular Formula
- C8H19Cl2N
- Molecular Mass
- 200.15 g/mol
Identifiers
CAS Registry Number
4261-68-1
SMILES
CC(C)N(CCCl)C(C)C.Cl
InChI Key
IUSXYVRFJVAVOB-UHFFFAOYSA-N
InChI
InChI=1S/C8H18ClN.ClH/c1-7(2)10(6-5-9)8(3)4;/h7-8H,5-6H2,1-4H3;1H
Names and Synonyms
- 2-Propanamine, N-(2-Chloroethyl)-N-(1-Methylethyl)-, Hydrochloride (1:1) Synonym
- 2-Propanamine, N-(2-chloroethyl)-N-(1-methylethyl)-, hydrochloride (1:1) Synonym
- Triethylamine, 2′′-chloro-1,1′-dimethyl-, hydrochloride Synonym
- 2-Propanamine, N-(2-chloroethyl)-N-(1-methylethyl)-, hydrochloride Synonym
- 2-(Diisopropylamino)ethyl chloride hydrochloride Synonym
- (β-Chloroethyl)diisopropylamine hydrochloride Synonym
- N-(2-Chloroethyl)diisopropylamine hydrochloride Synonym
- 2-Chloroethyldiisopropylamine hydrochloride Synonym
- 2-Chloro-N,N-bis(isopropyl)ethanamine hydrochloride Synonym
- 2-(N,N-Diisopropylamino)ethyl chloride hydrochloride Synonym
- N-(2-Chloroethyl)-N-isopropylpropan-2-amine hydrochloride Synonym
- 2-Chloro-N,N-diisopropylethylamine hydrochloride Synonym
- N,N-Diisopropyl-2-Chloroethylamine hydrochloride Synonym
- 1-Chloro-2-diisopropylaminoethane hydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 200.15 g/mol | CAS Common Chemistry |
| 200.15300000000002 g/mol | RDKit | |
| 200.153 g/mol | RDKit | |
| 200.147 g/mol | chempirical lib | |
| Canonical SMILES | Cl.ClCCN(C(C)C)C(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H18ClN.ClH/c1-7(2)10(6-5-9)8(3)4;/h7-8H,5-6H2,1-4H3;1H | CAS Common Chemistry |
| InChI Key | InChIKey=IUSXYVRFJVAVOB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 110 °C | CAS Common Chemistry |
| Name | 2-Propanamine, N-(2-chloroethyl)-N-(1-methylethyl)-, hydrochloride (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 3.24 Ų | RDKit |
| 3.01 Ų | chempirical lib | |
| LogP | 2.765800000000002 | RDKit |
| 2.7658 | RDKit | |
| Molar Refractivity | 54.94600000000005 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 199.08945496799998 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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.
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MW = 200.15 g/mol. Edit any field — others recompute live.
