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Molecule
3-Pyrrolidinamine, Hydrochloride (1:2)
CAS: 103831-11-4 · C4H12Cl2N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 103831-11-4
- Molecular Formula
- C4H12Cl2N2
- Molecular Mass
- 159.06 g/mol
Identifiers
CAS Registry Number
103831-11-4
SMILES
Cl.Cl.NC1CCNC1
InChI Key
NJPNCMOUEXEGBL-UHFFFAOYSA-N
InChI
InChI=1S/C4H10N2.2ClH/c5-4-1-2-6-3-4;;/h4,6H,1-3,5H2;2*1H
Names and Synonyms
- 3-Pyrrolidinamine, Hydrochloride (1:2) Systematic Name
- 3-Pyrrolidinamine, hydrochloride (1:2) Synonym
- 3-Pyrrolidinamine, dihydrochloride Synonym
- 3-Aminopyrrolidine dihydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 159.06 g/mol | CAS Common Chemistry |
| 159.054 g/mol | chempirical lib | |
| 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 | CAS Common Chemistry |
| InChI Key | InChIKey=NJPNCMOUEXEGBL-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-Pyrrolidinamine, hydrochloride (1:2) | 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 |
| 0.1506 | RDKit | |
| Molar Refractivity | 39.958100000000016 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 158.03775374399999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
4
3
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 = 159.06 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H12Cl2N2.
