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2-Propanamine, N-Hydroxy-2-Methyl-, Hydrochloride (1:1)
CAS: 57497-39-9 | C4H12ClNO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
57497-39-9
Molecular Formula:
C4H12ClNO
Molecular Weight:
125.59899999999999 g/mol
Names and Synonyms:
2-Propanamine, N-Hydroxy-2-Methyl-, Hydrochloride (1:1)
N-Hydroxy-2-methyl-2-propanamine hydrochloride
tert-Butylhydroxylamine hydrochloride
N-tert-Butylhydroxylamine hydrochloride
Hydroxylamine, N-tert-butyl-, hydrochloride
2-Propanamine, N-hydroxy-2-methyl-, hydrochloride
2-Propanamine, N-hydroxy-2-methyl-, hydrochloride (1:1)
Identifiers:
SMILES:
CC(C)(C)NO.Cl
InChI:
InChI=1S/C4H11NO.ClH/c1-4(2,3)5-6;/h5-6H,1-3H3;1H
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| cas-name | 2-Propanamine, N-hydroxy-2-methyl-, hydrochloride (1:1) None | Legacy Database |
| LogP | 1.1854999999999998 | RDKit |
| molecular_mass | 125.60 g/mol | Legacy Database |
| cas-canonical-smile | Cl.ONC(C)(C)C None | Legacy Database |
| cas-inchi | InChI=1S/C4H11NO.ClH/c1-4(2,3)5-6;/h5-6H,1-3H3;1H None | Legacy Database |
| cas-inchi-key | InChIKey=DCSATTBHEMKGIP-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 178 °C @ Solvent: Ethyl acetate None | Legacy Database |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 32.26 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 31.92319999999999 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 125.59899999999999 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 125.06074168399999 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 7 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 2 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
