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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
Names and Synonyms:
Ambroxol
Cyclohexanol, 4-[[(2-amino-3,5-dibromophenyl)methyl]amino]-, trans-
Cyclohexanol, 4-[(2-amino-3,5-dibromobenzyl)amino]-, trans-
trans-4-[[(2-Amino-3,5-dibromophenyl)methyl]amino]cyclohexanol
N-(trans-4-Hydroxycyclohexyl)-N-(2-amino-3,5-dibromobenzyl)amine
NA 872
N-(trans-4-Hydroxycyclohexyl)-2-amino-3,5-dibromobenzylamine
Ambroxol
2-Amino-3,5-dibromo-N-(trans-4-hydroxycyclohexyl)benzylamine
Lasolvan
Ambroxils
Identifiers:
SMILES:
Nc1c(Br)cc(Br)cc1CN[C@H]1CC[C@H](O)CC1
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-
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 | 378.11 g/mol | CAS Common Chemistry |
| 378.10800000000023 g/mol | RDKit | |
| 375.97858739599997 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 |
| Molar Refractivity | 81.35690000000002 | RDKit |
