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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 Weight:
100.165 g/mol
Names and Synonyms:
2-Pyrrolidinemethanamine
Pyrrolidin-2-ylmethanamine
1-(Pyrrolidin-2-yl)methanamine
2-(Aminomethyl)pyrrolidine
2-Pyrrolidinemethanamine
Identifiers:
SMILES:
NCC1CCCN1
InChI:
InChI=1S/C5H12N2/c6-4-5-2-1-3-7-5/h5,7H,1-4,6H2
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 |
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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 | 100.17 g/mol | Legacy Database |
| cas-boiling-point | 65 °C @ Press: 11 Torr None | Legacy Database |
| cas-canonical-smile | NCC1NCCC1 None | Legacy Database |
| cas-inchi | InChI=1S/C5H12N2/c6-4-5-2-1-3-7-5/h5,7H,1-4,6H2 None | Legacy Database |
| cas-inchi-key | InChIKey=AUKXFNABVHIUAC-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 2-Pyrrolidinemethanamine None | Legacy Database |
| LogP | -0.30290000000000034 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 100.165 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 100.10004838399999 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 7 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 2 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 38.05 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 30.079099999999993 | RDKit |
