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Molecule
2-Pyrrolidinemethanamine
CAS: 57734-57-3 · C5H12N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 57734-57-3
- Molecular Formula
- C5H12N2
- Molecular Mass
- 100.17 g/mol
Identifiers
CAS Registry Number
57734-57-3
SMILES
NCC1CCCN1
InChI Key
AUKXFNABVHIUAC-UHFFFAOYSA-N
InChI
InChI=1S/C5H12N2/c6-4-5-2-1-3-7-5/h5,7H,1-4,6H2
Names and Synonyms
- 2-Pyrrolidinemethanamine Systematic Name
- 2-Pyrrolidinemethanamine Synonym
- 2-(Aminomethyl)pyrrolidine Synonym
- 1-(Pyrrolidin-2-yl)methanamine Synonym
- Pyrrolidin-2-ylmethanamine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 100.17 g/mol | CAS Common Chemistry |
| 100.165 g/mol | RDKit | |
| Canonical SMILES | NCC1NCCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C5H12N2/c6-4-5-2-1-3-7-5/h5,7H,1-4,6H2 | CAS Common Chemistry |
| InChI Key | InChIKey=AUKXFNABVHIUAC-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Pyrrolidinemethanamine | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 38.05 Ų | RDKit |
| LogP | -0.30290000000000034 | RDKit |
| -0.3029 | RDKit | |
| Molar Refractivity | 30.079099999999993 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 100.10004838399999 g/mol | RDKit |
| Boiling Point | 65 °C @ 11 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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100
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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 = 100.17 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H12N2.
