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Molecule
Bromantan
CAS: 87913-26-6 · C16H20BrN
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 87913-26-6
- Molecular Formula
- C16H20BrN
- Molecular Mass
- 306.25 g/mol
Identifiers
CAS Registry Number
87913-26-6
SMILES
Brc1ccc(NC2C3CC4CC(C3)CC2C4)cc1
InChI Key
LWJALJDRFBXHKX-UHFFFAOYSA-N
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
Names and Synonyms
- Bromantan Common Name
- Tricyclo[3.3.1.13,7]decan-2-amine, N-(4-bromophenyl)- Synonym
- N-(4-Bromophenyl)tricyclo[3.3.1.13,7]decan-2-amine Synonym
- Bromantan Synonym
- Bromantane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 306.25 g/mol | CAS Common Chemistry |
| 306.247 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 |
| 4.6857 | RDKit | |
| 4.83 | chempirical lib | |
| Molar Refractivity | 78.59770000000003 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.625 | RDKit |
| 0.62 | chempirical lib | |
| Exact Mass | 305.07791174 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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.
External Resources
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MW = 306.25 g/mol. Edit any field — others recompute live.
