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1-Acetamidoadamantane
CAS: 880-52-4 | C12H19NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
880-52-4
Molecular Formula:
C12H19NO
Molecular Mass:
193.29 g/mol
Names and Synonyms:
1-Acetamidoadamantane
Acetamide, N-tricyclo[3.3.1.13,7]dec-1-yl-
Acetamide, N-1-adamantyl-
N-Tricyclo[3.3.1.13,7]dec-1-ylacetamide
N-1-Adamantylacetamide
1-Acetamidoadamantane
N-Adamantylacetamide
N-(Tricyclo[3.3.1.13,7]dec-1-yl)acetamide
NSC 527917
N-Acetyl amantadine
N-(Adamantan-1-yl)acetamide
Identifiers:
SMILES:
CC(O)=NC12CC3CC(CC(C3)C1)C2
InChI:
InChI=1S/C12H19NO/c1-8(14)13-12-5-9-2-10(6-12)4-11(3-9)7-12/h9-11H,2-7H2,1H3,(H,13,14)
Key Properties
Melting Point
148 °C @ Solvent: Cyclohexane
CAS Common Chemistry
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 | 193.29 g/mol | CAS Common Chemistry |
| 193.28999999999994 g/mol | RDKit | |
| 193.146664228 g/mol | RDKit | |
| Canonical SMILES | O=C(NC12CC3CC(CC(C3)C1)C2)C | CAS Common Chemistry |
| InChI | InChI=1S/C12H19NO/c1-8(14)13-12-5-9-2-10(6-12)4-11(3-9)7-12/h9-11H,2-7H2,1H3,(H,13,14) | CAS Common Chemistry |
| InChI Key | InChIKey=BCVXYGJCDZPKGV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 148 °C @ Solvent: Cyclohexane | CAS Common Chemistry |
| Name | 1-Acetamidoadamantane | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 32.59 Ų | RDKit |
| LogP | 2.9316000000000013 | RDKit |
| Molar Refractivity | 56.64080000000004 | RDKit |
