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Amantadine
CAS: 768-94-5 | C10H17N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
768-94-5
Molecular Formula:
C10H17N
Molecular Weight:
151.253 g/mol
Names and Synonyms:
Amantadine
Tricyclo[3.3.1.13,7]decan-1-amine
1-Adamantanamine
Amantadine
1-Aminoadamantane
1-Adamantamine
Adamantylamine
1-Adamantylamine
1-Amantadine
Adamantamine
Adamantanamine
NSC 341865
Tricyclo[3.3.1.13,7]decane-1-amine
(Adamantan-1-yl)amine
Identifiers:
SMILES:
NC12CC3CC(CC(C3)C1)C2
InChI:
InChI=1S/C10H17N/c11-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9H,1-6,11H2
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
| Category | Property | Value | Source |
|---|---|---|---|
| Physical Properties | molecular_mass | 151.25 g/mol | Legacy Database |
| cas-canonical-smile | NC12CC3CC(CC(C3)C1)C2 | Legacy Database | |
| cas-inchi | InChI=1S/C10H17N/c11-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9H,1-6,11H2 | Legacy Database | |
| cas-inchi-key | InChIKey=DKNWSYNQZKUICI-UHFFFAOYSA-N | Legacy Database | |
| cas-melting-point | 180 °C | Legacy Database | |
| cas-name | Amantadine | Legacy Database | |
| LogP | 1.9139 | RDKit | |
| Molecular | Molecular Weight | 151.253 g/mol | RDKit |
| Exact | Exact Molecular Weight | 151.136099544 g/mol | RDKit |
| Heavy | Heavy Atom Count | 11 count | RDKit |
| Hydrogen | Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit | |
| Rotatable | Rotatable Bonds | 0 count | RDKit |
| Aromatic | Aromatic Ring Count | 0 count | RDKit |
| Topological | Topological Polar Surface Area | 26.02 Ų | RDKit |
| Molar | Molar Refractivity | 45.09040000000003 | RDKit |
