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Molecule
1-Acetamidoadamantane
CAS: 880-52-4 · C12H19NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 880-52-4
- Molecular Formula
- C12H19NO
- Molecular Mass
- 193.29 g/mol
Identifiers
CAS Registry Number
880-52-4
SMILES
CC(O)=NC12CC3CC(CC(C3)C1)C2
InChI Key
BCVXYGJCDZPKGV-UHFFFAOYSA-N
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)
Names and Synonyms
- 1-Acetamidoadamantane Systematic Name
- Acetamide, N-tricyclo[3.3.1.13,7]dec-1-yl- Synonym
- Acetamide, N-1-adamantyl- Synonym
- N-Tricyclo[3.3.1.13,7]dec-1-ylacetamide Synonym
- N-1-Adamantylacetamide Synonym
- 1-Acetamidoadamantane Synonym
- N-Adamantylacetamide Synonym
- N-(Tricyclo[3.3.1.13,7]dec-1-yl)acetamide Synonym
- NSC 527917 Synonym
- N-Acetyl amantadine Synonym
- N-(Adamantan-1-yl)acetamide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 193.29 g/mol | CAS Common Chemistry |
| 193.28999999999994 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 |
| 2.9316 | RDKit | |
| Molar Refractivity | 56.64080000000004 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9167 | RDKit |
| 0.92 | chempirical lib | |
| Exact Mass | 193.146664228 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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| 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 = 193.29 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H19NO.
