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Molecule
N-(3,5-Dimethyltricyclo[3.3.1.13,7]Dec-1-Yl)Formamide
CAS: 351329-88-9 · C13H21NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 351329-88-9
- Molecular Formula
- C13H21NO
- Molecular Mass
- 207.32 g/mol
Identifiers
CAS Registry Number
351329-88-9
SMILES
CC12CC3CC(C)(C1)CC(N=CO)(C3)C2
InChI Key
NYQWYYMEIBHRSB-UHFFFAOYSA-N
InChI
InChI=1S/C13H21NO/c1-11-3-10-4-12(2,6-11)8-13(5-10,7-11)14-9-15/h9-10H,3-8H2,1-2H3,(H,14,15)
Names and Synonyms
- N-(3,5-Dimethyltricyclo[3.3.1.13,7]Dec-1-Yl)Formamide Synonym
- Formamide, N-(3,5-dimethyltricyclo[3.3.1.13,7]dec-1-yl)- Synonym
- N-(3,5-Dimethyltricyclo[3.3.1.13,7]dec-1-yl)formamide Synonym
- 1-Formylamino-3,5-dimethyladamantane Synonym
- N-(3,5-Dimethyladamantan-1-yl)formamide Synonym
- (3,5-Dimethyladamantan-1-yl)formamide Synonym
- N-Formyl-3,5-dimethyladamantane-1-amine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 207.32 g/mol | CAS Common Chemistry |
| 207.317 g/mol | RDKit | |
| Canonical SMILES | O=CNC12CC3CC(C)(C1)CC(C)(C3)C2 | CAS Common Chemistry |
| InChI | InChI=1S/C13H21NO/c1-11-3-10-4-12(2,6-11)8-13(5-10,7-11)14-9-15/h9-10H,3-8H2,1-2H3,(H,14,15) | CAS Common Chemistry |
| InChI Key | InChIKey=NYQWYYMEIBHRSB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 69.5 °C | CAS Common Chemistry |
| Name | N-(3,5-Dimethyltricyclo[3.3.1.13,7]dec-1-yl)formamide | CAS Common Chemistry |
| Heavy Atom Count | 15 | 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 | 3.3217000000000017 | RDKit |
| 3.3217 | RDKit | |
| 3.63 | chempirical lib | |
| Molar Refractivity | 61.257800000000046 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9231 | RDKit |
| 0.92 | chempirical lib | |
| Exact Mass | 207.162314292 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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.
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MW = 207.32 g/mol. Edit any field — others recompute live.
