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Molecule
2-Propanamine, N-(1-Methylethyl)-, Hydrochloride (1:1)
CAS: 819-79-4 · C6H16ClN
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 819-79-4
- Molecular Formula
- C6H16ClN
- Molecular Mass
- 137.65 g/mol
Identifiers
CAS Registry Number
819-79-4
SMILES
CC(C)NC(C)C.Cl
InChI Key
URAZVWXGWMBUGJ-UHFFFAOYSA-N
InChI
InChI=1S/C6H15N.ClH/c1-5(2)7-6(3)4;/h5-7H,1-4H3;1H
Names and Synonyms
- 2-Propanamine, N-(1-Methylethyl)-, Hydrochloride (1:1) Synonym
- 2-Propanamine, N-(1-methylethyl)-, hydrochloride (1:1) Synonym
- Diisopropylamine, hydrochloride Synonym
- 2-Propanamine, N-(1-methylethyl)-, hydrochloride Synonym
- Diethylamine, dimethyl-, hydrochloride Synonym
- Diisopropylammonium chloride Synonym
- Bis(isopropyl)ammonium chloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 137.65 g/mol | CAS Common Chemistry |
| 137.654 g/mol | RDKit | |
| 137.651 g/mol | chempirical lib | |
| Canonical SMILES | Cl.N(C(C)C)C(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C6H15N.ClH/c1-5(2)7-6(3)4;/h5-7H,1-4H3;1H | CAS Common Chemistry |
| InChI Key | InChIKey=URAZVWXGWMBUGJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 210.5-213 °C | CAS Common Chemistry |
| Name | 2-Propanamine, N-(1-methylethyl)-, hydrochloride (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 12.03 Ų | RDKit |
| LogP | 1.8146 | RDKit |
| Molar Refractivity | 40.65570000000001 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 137.097127192 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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40
20
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 = 137.65 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H16ClN.
