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3-Amino-1-Adamantanol
CAS: 702-82-9 | C10H17NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
702-82-9
Molecular Formula:
C10H17NO
Molecular Mass:
167.25 g/mol
Names and Synonyms:
3-Amino-1-Adamantanol
Tricyclo[3.3.1.13,7]decan-1-ol, 3-amino-
1-Adamantanol, 3-amino-
3-Aminotricyclo[3.3.1.13,7]decan-1-ol
1-Amino-3-hydroxyadamantane
3-Amino-1-adamantanol
1-Amino-3-adamantanol
(3-Hydroxyadamantan-1-yl)amine
3-Amino-1-hydroxyadamantane
Identifiers:
SMILES:
NC12CC3CC(C1)CC(O)(C3)C2
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
Key Properties
Melting Point
299 °C
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 | 167.25 g/mol | CAS Common Chemistry |
| 167.25199999999998 g/mol | RDKit | |
| 167.131014164 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 |
| Molar Refractivity | 46.55020000000003 | RDKit |
