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Molecule
1-Aminopyrrolidine
CAS: 16596-41-1 · C4H10N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 16596-41-1
- Molecular Formula
- C4H10N2
- Molecular Mass
- 86.14 g/mol
Identifiers
CAS Registry Number
16596-41-1
SMILES
NN1CCCC1
InChI Key
SBMSLRMNBSMKQC-UHFFFAOYSA-N
InChI
InChI=1S/C4H10N2/c5-6-3-1-2-4-6/h1-5H2
Names and Synonyms
- 1-Aminopyrrolidine Systematic Name
- 1-Pyrrolidinamine Synonym
- Pyrrolidine, 1-amino- Synonym
- N-Aminopyrrolidine Synonym
- 1-Aminopyrrolidine Synonym
- Pyrrolidylamine Synonym
- NSC 80647 Synonym
- Pyrrolidin-1-ylamine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 86.14 g/mol | CAS Common Chemistry |
| 86.138 g/mol | RDKit | |
| Canonical SMILES | NN1CCCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C4H10N2/c5-6-3-1-2-4-6/h1-5H2 | CAS Common Chemistry |
| InChI Key | InChIKey=SBMSLRMNBSMKQC-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-Aminopyrrolidine | CAS Common Chemistry |
| Heavy Atom Count | 6 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 29.259999999999998 Ų | RDKit |
| 29.26 Ų | RDKit | |
| 29.03 Ų | chempirical lib | |
| LogP | -0.04410000000000025 | RDKit |
| -0.0441 | RDKit | |
| Molar Refractivity | 24.994399999999988 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 86.08439831999999 g/mol | RDKit |
| Boiling Point | 53 °C @ 40 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 86.14 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H10N2.
