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Ethanamine, N-Ethyl-, Hydrobromide (1:1)
CAS: 6274-12-0 | C4H12BrN
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
6274-12-0
Molecular Formula:
C4H12BrN
Molecular Weight:
154.051 g/mol
Names and Synonyms:
Ethanamine, N-Ethyl-, Hydrobromide (1:1)
Ethanamine, N-ethyl-, hydrobromide (1:1)
Diethylamine, hydrobromide
Ethanamine, N-ethyl-, hydrobromide
Diethylammonium bromide
Identifiers:
SMILES:
Br.CCNCC
InChI:
InChI=1S/C4H11N.BrH/c1-3-5-4-2;/h5H,3-4H2,1-2H3;1H
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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5
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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 |
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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
| Category | Property | Value | Source |
|---|---|---|---|
| Physical Properties | molecular_mass | 154.05 g/mol | Legacy Database |
| cas-canonical-smile | Br.N(CC)CC | Legacy Database | |
| cas-inchi | InChI=1S/C4H11N.BrH/c1-3-5-4-2;/h5H,3-4H2,1-2H3;1H | Legacy Database | |
| cas-inchi-key | InChIKey=AATGHKSFEUVOPF-UHFFFAOYSA-N | Legacy Database | |
| cas-melting-point | 218-220 °C | Legacy Database | |
| cas-name | Ethanamine, N-ethyl-, hydrobromide (1:1) | Legacy Database | |
| LogP | 1.1937 | RDKit | |
| Molecular | Molecular Weight | 154.051 g/mol | RDKit |
| Exact | Exact Molecular Weight | 153.015311484 g/mol | RDKit |
| Heavy | Heavy Atom Count | 6 count | RDKit |
| Hydrogen | Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit | |
| Rotatable | Rotatable Bonds | 2 count | RDKit |
| Aromatic | Aromatic Ring Count | 0 count | RDKit |
| Topological | Topological Polar Surface Area | 12.03 Ų | RDKit |
| Molar | Molar Refractivity | 34.539699999999996 | RDKit |
