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(2S)-1-Ethyl-2-Pyrrolidinemethanamine
CAS: 22795-99-9 | C7H16N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
22795-99-9
Molecular Formula:
C7H16N2
Molecular Weight:
128.219 g/mol
Names and Synonyms:
(2S)-1-Ethyl-2-Pyrrolidinemethanamine
2-Pyrrolidinemethanamine 1-ethyl-, (2S)-
[(2S)-1-Ethylpyrrolidin-2-yl]methanamine
[((S)-1-Ethylpyrrolidin-2-yl)methyl]amine
(S)-(1-Ethylpyrrolidin-2-yl)methanamine
[[(2S)-1-Ethylpyrrolidin-2-yl]methyl]amine
(-)-(S)-2-(Aminomethyl)-1-ethylpyrrolidine
S-(-)-2-(Aminomethyl)-N-ethylpyrrolidine
(S)-(-)-2-(Aminomethyl)-1-ethylpyrrolidine
(S)-2-(Aminomethyl)-1-ethylpyrrolidine
(-)-2-(Aminomethyl)-1-ethylpyrrolidine
(S)-(-)-1-Ethyl-2-pyrrolidinemethanamine
(-)-1-Ethyl-2-(aminomethyl)pyrrolidine
(2S)-1-Ethyl-2-pyrrolidinemethanamine
2-Pyrrolidinemethanamine, 1-ethyl-, (S)-
Pyrrolidine, 2-(aminomethyl)-1-ethyl-, (-)-
2-Pyrrolidinemethanamine, 1-ethyl-, (2S)-
Identifiers:
SMILES:
CCN1CCC[C@H]1CN
InChI:
InChI=1S/C7H16N2/c1-2-9-5-3-4-7(9)6-8/h7H,2-6,8H2,1H3/t7-/m0/s1
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 128.22 g/mol | Legacy Database |
| cas-canonical-smile | NCC1N(CC)CCC1 None | Legacy Database |
| cas-inchi | InChI=1S/C7H16N2/c1-2-9-5-3-4-7(9)6-8/h7H,2-6,8H2,1H3/t7-/m0/s1 None | Legacy Database |
| cas-inchi-key | InChIKey=UNRBEYYLYRXYCG-ZETCQYMHSA-N None | Legacy Database |
| cas-name | (2S)-1-Ethyl-2-pyrrolidinemethanamine None | Legacy Database |
| LogP | 0.4294000000000001 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 128.219 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 128.131348512 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 2 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 29.259999999999998 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 39.3234 | RDKit |
