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Bromantan
CAS: 87913-26-6 | C16H20BrN
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
87913-26-6
Molecular Formula:
C16H20BrN
Molecular Mass:
306.25 g/mol
Names and Synonyms:
Bromantan
Tricyclo[3.3.1.13,7]decan-2-amine, N-(4-bromophenyl)-
N-(4-Bromophenyl)tricyclo[3.3.1.13,7]decan-2-amine
Bromantan
Bromantane
Identifiers:
SMILES:
Brc1ccc(NC2C3CC4CC(C3)CC2C4)cc1
InChI:
InChI=1S/C16H20BrN/c17-14-1-3-15(4-2-14)18-16-12-6-10-5-11(8-12)9-13(16)7-10/h1-4,10-13,16,18H,5-9H2
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 | 306.25 g/mol | CAS Common Chemistry |
| 306.247 g/mol | RDKit | |
| 305.07791174 g/mol | RDKit | |
| Canonical SMILES | BrC1=CC=C(C=C1)NC2C3CC4CC(C3)CC2C4 | CAS Common Chemistry |
| InChI | InChI=1S/C16H20BrN/c17-14-1-3-15(4-2-14)18-16-12-6-10-5-11(8-12)9-13(16)7-10/h1-4,10-13,16,18H,5-9H2 | CAS Common Chemistry |
| InChI Key | InChIKey=LWJALJDRFBXHKX-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Bromantan | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 12.03 Ų | RDKit |
| LogP | 4.685700000000003 | RDKit |
| Molar Refractivity | 78.59770000000003 | RDKit |
