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Molecule
1,3-Diaminoadamantane
CAS: 10303-95-4 · C10H18N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 10303-95-4
- Molecular Formula
- C10H18N2
- Molecular Mass
- 166.27 g/mol
Identifiers
CAS Registry Number
10303-95-4
SMILES
NC12CC3CC(C1)CC(N)(C3)C2
InChI Key
FOLJMFFBEKONJP-UHFFFAOYSA-N
InChI
InChI=1S/C10H18N2/c11-9-2-7-1-8(4-9)5-10(12,3-7)6-9/h7-8H,1-6,11-12H2
Names and Synonyms
- 1,3-Diaminoadamantane Synonym
- Tricyclo[3.3.1.13,7]decane-1,3-diamine Synonym
- 1,3-Adamantanediamine Synonym
- 1,3-Diaminoadamantane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 166.27 g/mol | CAS Common Chemistry |
| 166.26799999999997 g/mol | RDKit | |
| 166.268 g/mol | RDKit | |
| Canonical SMILES | NC12CC3CC(C1)CC(N)(C3)C2 | CAS Common Chemistry |
| InChI | InChI=1S/C10H18N2/c11-9-2-7-1-8(4-9)5-10(12,3-7)6-9/h7-8H,1-6,11-12H2 | CAS Common Chemistry |
| InChI Key | InChIKey=FOLJMFFBEKONJP-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1,3-Diaminoadamantane | 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 | 52.04 Ų | RDKit |
| LogP | 0.9951999999999998 | RDKit |
| 0.9952 | RDKit | |
| Molar Refractivity | 48.518800000000034 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 166.146998576 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
External Resources
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MW = 166.27 g/mol. Edit any field — others recompute live.
