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(3S)-N-Ethyl-3-Pyrrolidinamine
CAS: 381670-31-1 | C6H14N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
381670-31-1
Molecular Formula:
C6H14N2
Molecular Mass:
114.19 g/mol
Names and Synonyms:
(3S)-N-Ethyl-3-Pyrrolidinamine
3-Pyrrolidinamine, N-ethyl-, (3S)-
(3S)-N-Ethyl-3-pyrrolidinamine
(3S)-3-(Ethylamino)pyrrolidine
(3S)-(-)-3-(Ethylamino)pyrrolidine
(3S)-N-Ethylpyrrolidin-3-amine
Identifiers:
SMILES:
CCN[C@H]1CCNC1
InChI:
InChI=1S/C6H14N2/c1-2-8-6-3-4-7-5-6/h6-8H,2-5H2,1H3/t6-/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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 114.19 g/mol | CAS Common Chemistry |
| 114.19200000000001 g/mol | RDKit | |
| 114.11569844799999 g/mol | RDKit | |
| Canonical SMILES | N1CCC(NCC)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H14N2/c1-2-8-6-3-4-7-5-6/h6-8H,2-5H2,1H3/t6-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=OPCPWFHLFKAUEA-LURJTMIESA-N | CAS Common Chemistry |
| Name | (3S)-N-Ethyl-3-pyrrolidinamine | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 24.06 Ų | RDKit |
| LogP | -0.04219999999999996 | RDKit |
| Molar Refractivity | 34.95139999999999 | RDKit |
