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Molecule
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
Identifiers
CAS Registry Number
611-75-6
SMILES
CN(Cc1cc(Br)cc(Br)c1N)C1CCCCC1.Cl
InChI Key
UCDKONUHZNTQPY-UHFFFAOYSA-N
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
Names and Synonyms
- Bromhexine Hydrochloride Common Name
- Benzenemethanamine, 2-amino-3,5-dibromo-N-cyclohexyl-N-methyl-, hydrochloride (1:1) Synonym
- Toluene-α,2-diamine, 3,5-dibromo-Nα-cyclohexyl-Nα-methyl-, monohydrochloride Synonym
- Benzenemethanamine, 2-amino-3,5-dibromo-N-cyclohexyl-N-methyl-, monohydrochloride Synonym
- Bisolvon Synonym
- Bisolvon hydrochloride Synonym
- Cyclohexylmethyl(2-amino-3,5-dibromobenzyl)ammonium chloride Synonym
- N-Cyclohexyl-N-methyl-(2-amino-3,5-dibromobenzyl)ammonium chloride Synonym
- Bromhexine hydrochloride Synonym
- Nα-Cyclohexyl-Nα-methyl-3,5-dibromotoluene-α,2-diamine hydrochloride Synonym
- N-Cyclohexyl-N-methyl-N-(2-amino-3,5-dibromobenzyl)ammonium chloride Synonym
- 2-Amino-3,5-dibromo-N-cyclohexyl-N-methylbenzylamine monohydrochloride Synonym
- Bromhexine chloride Synonym
- Bromhexine monohydrochloride Synonym
- Quentan Synonym
- Auxit Synonym
- Ophtosol Synonym
- 2,4-Dibromo-6-[[cyclohexyl(methyl)amino]methyl]aniline hydrochloride Synonym
- 2,4-Dibromo-6-[(cyclohexyl-methyl-amino)-methyl]-phenylamine; hydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 412.60 g/mol | CAS Common Chemistry |
| 412.59700000000026 g/mol | RDKit | |
| 412.597 g/mol | RDKit | |
| 412.594 g/mol | chempirical lib | |
| 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 |
| 29.26 Ų | RDKit | |
| 29.03 Ų | chempirical lib | |
| LogP | 4.980100000000004 | RDKit |
| 4.9801 | RDKit | |
| Molar Refractivity | 91.84240000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5714 | RDKit |
| 0.57 | chempirical lib | |
| Exact Mass | 409.9760005520001 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| 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.
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MW = 412.60 g/mol. Edit any field — others recompute live.
