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Molecule
Ambroxol
CAS: 18683-91-5 · C13H18Br2N2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 18683-91-5
- Molecular Formula
- C13H18Br2N2O
- Molecular Mass
- 378.11 g/mol
Identifiers
CAS Registry Number
18683-91-5
SMILES
Nc1c(Br)cc(Br)cc1CN[C@H]1CC[C@H](O)CC1
InChI Key
JBDGDEWWOUBZPM-XYPYZODXNA-N
InChI
InChI=1/C13H18Br2N2O/c14-9-5-8(13(16)12(15)6-9)7-17-10-1-3-11(18)4-2-10/h5-6,10-11,17-18H,1-4,7,16H2/t10-,11-
Names and Synonyms
- Ambroxol Common Name
- Cyclohexanol, 4-[[(2-amino-3,5-dibromophenyl)methyl]amino]-, trans- Synonym
- Cyclohexanol, 4-[(2-amino-3,5-dibromobenzyl)amino]-, trans- Synonym
- trans-4-[[(2-Amino-3,5-dibromophenyl)methyl]amino]cyclohexanol Synonym
- N-(trans-4-Hydroxycyclohexyl)-N-(2-amino-3,5-dibromobenzyl)amine Synonym
- NA 872 Synonym
- N-(trans-4-Hydroxycyclohexyl)-2-amino-3,5-dibromobenzylamine Synonym
- Ambroxol Synonym
- 2-Amino-3,5-dibromo-N-(trans-4-hydroxycyclohexyl)benzylamine Synonym
- Lasolvan Synonym
- Ambroxils Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 378.11 g/mol | CAS Common Chemistry |
| 378.10800000000023 g/mol | RDKit | |
| 378.108 g/mol | RDKit | |
| Canonical SMILES | BrC=1C=C(Br)C(N)=C(C1)CNC2CCC(O)CC2 | CAS Common Chemistry |
| InChI | InChI=1/C13H18Br2N2O/c14-9-5-8(13(16)12(15)6-9)7-17-10-1-3-11(18)4-2-10/h5-6,10-11,17-18H,1-4,7,16H2/t10-,11- | CAS Common Chemistry |
| InChI Key | InChIKey=JBDGDEWWOUBZPM-XYPYZODXNA-N | CAS Common Chemistry |
| Name | Ambroxol | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 58.28 Ų | RDKit |
| LogP | 3.1869000000000014 | RDKit |
| 3.1869 | RDKit | |
| Molar Refractivity | 81.35690000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5385 | RDKit |
| 0.54 | chempirical lib | |
| Exact Mass | 375.97858739599997 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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 = 378.11 g/mol. Edit any field — others recompute live.
