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Molecule
Amantadine
CAS: 768-94-5 · C10H17N
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 768-94-5
- Molecular Formula
- C10H17N
- Molecular Mass
- 151.25 g/mol
Identifiers
CAS Registry Number
768-94-5
SMILES
NC12CC3CC(CC(C3)C1)C2
InChI Key
DKNWSYNQZKUICI-UHFFFAOYSA-N
InChI
InChI=1S/C10H17N/c11-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9H,1-6,11H2
Names and Synonyms
- Amantadine Synonym
- Tricyclo[3.3.1.13,7]decan-1-amine Synonym
- 1-Adamantanamine Synonym
- Amantadine Synonym
- 1-Aminoadamantane Synonym
- 1-Adamantamine Synonym
- Adamantylamine Synonym
- 1-Adamantylamine Synonym
- 1-Amantadine Synonym
- Adamantamine Synonym
- Adamantanamine Synonym
- NSC 341865 Synonym
- Tricyclo[3.3.1.13,7]decane-1-amine Synonym
- (Adamantan-1-yl)amine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 151.25 g/mol | CAS Common Chemistry |
| 151.253 g/mol | RDKit | |
| Canonical SMILES | NC12CC3CC(CC(C3)C1)C2 | CAS Common Chemistry |
| InChI | InChI=1S/C10H17N/c11-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9H,1-6,11H2 | CAS Common Chemistry |
| InChI Key | InChIKey=DKNWSYNQZKUICI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 180 °C | CAS Common Chemistry |
| Name | Amantadine | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.02 Ų | RDKit |
| LogP | 1.9139 | RDKit |
| Molar Refractivity | 45.09040000000003 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 151.136099544 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 151.25 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H17N.
