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3-Pyrrolidinamine, Hydrochloride (1:2), (3R)-
CAS: 116183-81-4 | C4H12Cl2N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
116183-81-4
Molecular Formula:
C4H12Cl2N2
Molecular Mass:
159.06 g/mol
Names and Synonyms:
3-Pyrrolidinamine, Hydrochloride (1:2), (3R)-
3-Pyrrolidinamine, hydrochloride (1:2), (3R)-
3-Pyrrolidinamine, dihydrochloride, (R)-
3-Pyrrolidinamine, dihydrochloride, (3R)-
(R)-3-Aminopyrrolidine dihydrochloride
(3R)-3-Aminopyrrolidine dihydrochloride
(3R)-(-)-3-Aminopyrrolidine dihydrochloride
(3R)-Pyrrolidin-3-amine dihydrochloride
Identifiers:
SMILES:
Cl.Cl.N[C@@H]1CCNC1
InChI:
InChI=1S/C4H10N2.2ClH/c5-4-1-2-6-3-4;;/h4,6H,1-3,5H2;2*1H/t4-;;/m1../s1
Key Properties
Melting Point
121-122 °C @ Solvent: Methanol
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 | 159.06 g/mol | CAS Common Chemistry |
| 158.03775374399999 g/mol | RDKit | |
| Canonical SMILES | Cl.NC1CNCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C4H10N2.2ClH/c5-4-1-2-6-3-4;;/h4,6H,1-3,5H2;2*1H/t4-;;/m1../s1 | CAS Common Chemistry |
| InChI Key | InChIKey=NJPNCMOUEXEGBL-RZFWHQLPSA-N | CAS Common Chemistry |
| Melting Point | 121-122 °C @ Solvent: Methanol | CAS Common Chemistry |
| Name | 3-Pyrrolidinamine, hydrochloride (1:2), (3R)- | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 38.05 Ų | RDKit |
| LogP | 0.1505999999999999 | RDKit |
| Molar Refractivity | 39.958100000000016 | RDKit |
