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N-Amino-3-Azabicyclo[3.3.0]Octane
CAS: 54528-00-6 | C7H14N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
54528-00-6
Molecular Formula:
C7H14N2
Molecular Weight:
126.203 g/mol
Names and Synonyms:
N-Amino-3-Azabicyclo[3.3.0]Octane
3,3a,4,5,6,6a-Hexahydro-1H-cyclopenta[c]pyrrol-2-amine
NAZA
N-Amino-3-azabicyclo[3.3.0]octane
3-Amino-3-azabicyclo[3.3.0]octane
Hexahydrocyclopenta[c]pyrrol-2(1H)-amine
Cyclopenta[c]pyrrol-2(1H)-amine, hexahydro-
Identifiers:
SMILES:
NN1CC2CCCC2C1
InChI:
InChI=1S/C7H14N2/c8-9-4-6-2-1-3-7(6)5-9/h6-7H,1-5,8H2
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 126.20 g/mol | Legacy Database |
| cas-canonical-smile | NN1CC2CCCC2C1 None | Legacy Database |
| cas-inchi | InChI=1S/C7H14N2/c8-9-4-6-2-1-3-7(6)5-9/h6-7H,1-5,8H2 None | Legacy Database |
| cas-inchi-key | InChIKey=FJYWNYLUZBMVKI-UHFFFAOYSA-N None | Legacy Database |
| cas-name | N-Amino-3-azabicyclo[3.3.0]octane None | Legacy Database |
| LogP | 0.5919999999999996 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 126.203 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 126.11569844799999 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 29.259999999999998 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 36.5914 | RDKit |
