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Molecule
Rimantadine
CAS: 13392-28-4 · C12H21N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 13392-28-4
- Molecular Formula
- C12H21N
- Molecular Mass
- 179.31 g/mol
Identifiers
CAS Registry Number
13392-28-4
SMILES
CC(N)C12CC3CC(CC(C3)C1)C2
InChI Key
UBCHPRBFMUDMNC-UHFFFAOYSA-N
InChI
InChI=1S/C12H21N/c1-8(13)12-5-9-2-10(6-12)4-11(3-9)7-12/h8-11H,2-7,13H2,1H3
Names and Synonyms
- Rimantadine Synonym
- Tricyclo[3.3.1.13,7]decane-1-methanamine, α-methyl- Synonym
- 1-Adamantanemethylamine, α-methyl- Synonym
- α-Methyltricyclo[3.3.1.13,7]decane-1-methanamine Synonym
- Rimantadine Synonym
- α-Methyl-1-adamantanemethylamine Synonym
- 1-(1-Aminoethyl)adamantane Synonym
- (±)-Rimantadine Synonym
- 1-Rimantadine Synonym
- 1-(1-Adamantyl)ethylamine Synonym
- Algirem Synonym
- 1-(Adamantan-1-yl)ethanamine Synonym
- 1-(Adamantan-1-yl)ethan-1-amine Synonym
- 1-(1-Adamantyl)ethanamine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 179.31 g/mol | CAS Common Chemistry |
| 179.30699999999996 g/mol | RDKit | |
| 179.307 g/mol | RDKit | |
| Canonical SMILES | NC(C)C12CC3CC(CC(C3)C1)C2 | CAS Common Chemistry |
| InChI | InChI=1S/C12H21N/c1-8(13)12-5-9-2-10(6-12)4-11(3-9)7-12/h8-11H,2-7,13H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=UBCHPRBFMUDMNC-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Rimantadine | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.02 Ų | RDKit |
| LogP | 2.5500000000000007 | RDKit |
| 2.55 | RDKit | |
| Molar Refractivity | 54.25440000000004 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 179.167399672 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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120
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20
0 ppm
| 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.
External Resources
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MW = 179.31 g/mol. Edit any field — others recompute live.
