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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
Names and Synonyms:
Rimantadine
Tricyclo[3.3.1.13,7]decane-1-methanamine, α-methyl-
1-Adamantanemethylamine, α-methyl-
α-Methyltricyclo[3.3.1.13,7]decane-1-methanamine
Rimantadine
α-Methyl-1-adamantanemethylamine
1-(1-Aminoethyl)adamantane
(±)-Rimantadine
1-Rimantadine
1-(1-Adamantyl)ethylamine
Algirem
1-(Adamantan-1-yl)ethanamine
1-(Adamantan-1-yl)ethan-1-amine
1-(1-Adamantyl)ethanamine
Identifiers:
SMILES:
CC(N)C12CC3CC(CC(C3)C1)C2
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
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 | 179.31 g/mol | CAS Common Chemistry |
| 179.30699999999996 g/mol | RDKit | |
| 179.167399672 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 |
| Molar Refractivity | 54.25440000000004 | RDKit |
