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1-(1-Adamantyl)Piperazine
CAS: 19984-46-4 | C14H24N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
19984-46-4
Molecular Formula:
C14H24N2
Molecular Mass:
220.36 g/mol
Names and Synonyms:
1-(1-Adamantyl)Piperazine
Piperazine, 1-tricyclo[3.3.1.13,7]dec-1-yl-
Piperazine, 1-(1-adamantyl)-
1-Tricyclo[3.3.1.13,7]dec-1-ylpiperazine
1-(1-Adamantyl)piperazine
N-1-Adamantylpiperazine
1-(N-Piperazino)adamantane
1-(Adamantan-1-yl)piperazine
Identifiers:
SMILES:
C1CN(C23CC4CC(CC(C4)C2)C3)CCN1
InChI:
InChI=1S/C14H24N2/c1-3-16(4-2-15-1)14-8-11-5-12(9-14)7-13(6-11)10-14/h11-13,15H,1-10H2
Key Properties
Melting Point
83-85 °C (sublm)
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 | 220.36 g/mol | CAS Common Chemistry |
| 220.35999999999993 g/mol | RDKit | |
| 220.19394876799998 g/mol | RDKit | |
| Canonical SMILES | N1CCN(CC1)C23CC4CC(CC(C4)C2)C3 | CAS Common Chemistry |
| InChI | InChI=1S/C14H24N2/c1-3-16(4-2-15-1)14-8-11-5-12(9-14)7-13(6-11)10-14/h11-13,15H,1-10H2 | CAS Common Chemistry |
| InChI Key | InChIKey=DXYGTOJPNHDXRM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 83-85 °C (sublm) | CAS Common Chemistry |
| Name | 1-(1-Adamantyl)piperazine | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 15.27 Ų | RDKit |
| LogP | 1.8603999999999998 | RDKit |
| Molar Refractivity | 65.34570000000005 | RDKit |
