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Molecule
3-Amino-1-Adamantanol
CAS: 702-82-9 · C10H17NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 702-82-9
- Molecular Formula
- C10H17NO
- Molecular Mass
- 167.25 g/mol
Identifiers
CAS Registry Number
702-82-9
SMILES
NC12CC3CC(C1)CC(O)(C3)C2
InChI Key
DWPIPTNBOVJYAD-UHFFFAOYSA-N
InChI
InChI=1S/C10H17NO/c11-9-2-7-1-8(3-9)5-10(12,4-7)6-9/h7-8,12H,1-6,11H2
Names and Synonyms
- 3-Amino-1-Adamantanol Systematic Name
- Tricyclo[3.3.1.13,7]decan-1-ol, 3-amino- Synonym
- 1-Adamantanol, 3-amino- Synonym
- 3-Aminotricyclo[3.3.1.13,7]decan-1-ol Synonym
- 1-Amino-3-hydroxyadamantane Synonym
- 3-Amino-1-adamantanol Synonym
- 1-Amino-3-adamantanol Synonym
- (3-Hydroxyadamantan-1-yl)amine Synonym
- 3-Amino-1-hydroxyadamantane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 167.25 g/mol | CAS Common Chemistry |
| 167.25199999999998 g/mol | RDKit | |
| 167.252 g/mol | RDKit | |
| Canonical SMILES | OC12CC3CC(C1)CC(N)(C3)C2 | CAS Common Chemistry |
| InChI | InChI=1S/C10H17NO/c11-9-2-7-1-8(3-9)5-10(12,4-7)6-9/h7-8,12H,1-6,11H2 | CAS Common Chemistry |
| InChI Key | InChIKey=DWPIPTNBOVJYAD-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 299 °C | CAS Common Chemistry |
| Name | 3-Amino-1-adamantanol | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 46.25 Ų | RDKit |
| LogP | 1.0287999999999997 | RDKit |
| 1.0288 | RDKit | |
| Molar Refractivity | 46.55020000000003 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 167.131014164 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 = 167.25 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H17NO.
