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Bromhexine Hydrochloride
CAS: 611-75-6 | C14H21Br2ClN2
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
611-75-6
Molecular Formula:
C14H21Br2ClN2
Molecular Mass:
412.60 g/mol
Names and Synonyms:
Bromhexine Hydrochloride
Benzenemethanamine, 2-amino-3,5-dibromo-N-cyclohexyl-N-methyl-, hydrochloride (1:1)
Toluene-α,2-diamine, 3,5-dibromo-Nα-cyclohexyl-Nα-methyl-, monohydrochloride
Benzenemethanamine, 2-amino-3,5-dibromo-N-cyclohexyl-N-methyl-, monohydrochloride
Bisolvon
Bisolvon hydrochloride
Cyclohexylmethyl(2-amino-3,5-dibromobenzyl)ammonium chloride
N-Cyclohexyl-N-methyl-(2-amino-3,5-dibromobenzyl)ammonium chloride
Bromhexine hydrochloride
Nα-Cyclohexyl-Nα-methyl-3,5-dibromotoluene-α,2-diamine hydrochloride
N-Cyclohexyl-N-methyl-N-(2-amino-3,5-dibromobenzyl)ammonium chloride
2-Amino-3,5-dibromo-N-cyclohexyl-N-methylbenzylamine monohydrochloride
Bromhexine chloride
Bromhexine monohydrochloride
Quentan
Auxit
Ophtosol
2,4-Dibromo-6-[[cyclohexyl(methyl)amino]methyl]aniline hydrochloride
2,4-Dibromo-6-[(cyclohexyl-methyl-amino)-methyl]-phenylamine; hydrochloride
Identifiers:
SMILES:
CN(Cc1cc(Br)cc(Br)c1N)C1CCCCC1.Cl
InChI:
InChI=1S/C14H20Br2N2.ClH/c1-18(12-5-3-2-4-6-12)9-10-7-11(15)8-13(16)14(10)17;/h7-8,12H,2-6,9,17H2,1H3;1H
Key Properties
Melting Point
237.5-289 °C (decomp)
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 | 412.60 g/mol | CAS Common Chemistry |
| 412.59700000000026 g/mol | RDKit | |
| 409.9760005520001 g/mol | RDKit | |
| Canonical SMILES | Cl.BrC=1C=C(Br)C(N)=C(C1)CN(C)C2CCCCC2 | CAS Common Chemistry |
| InChI | InChI=1S/C14H20Br2N2.ClH/c1-18(12-5-3-2-4-6-12)9-10-7-11(15)8-13(16)14(10)17;/h7-8,12H,2-6,9,17H2,1H3;1H | CAS Common Chemistry |
| InChI Key | InChIKey=UCDKONUHZNTQPY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 237.5-289 °C (decomp) | CAS Common Chemistry |
| Name | Bromhexine hydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 29.259999999999998 Ų | RDKit |
| LogP | 4.980100000000004 | RDKit |
| Molar Refractivity | 91.84240000000003 | RDKit |
