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(3R)-N-Methyl-3-Pyrrolidinamine
CAS: 139015-33-1 | C5H12N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
139015-33-1
Molecular Formula:
C5H12N2
Molecular Weight:
100.165 g/mol
Names and Synonyms:
(3R)-N-Methyl-3-Pyrrolidinamine
3-Pyrrolidinamine N-methyl-, (3R)-
(3R)-N-Methylpyrrolidin-3-amine
(R)-3-Methylaminopyrrolidine
(R)-N-Methylpyrrolidin-3-amine
(3R)-3-Methylaminopyrrolidine
(R)-3-(Methylamino)pyrrolidine
(3R)-N-Methyl-3-pyrrolidinamine
3-Pyrrolidinamine, N-methyl-, (R)-
3-Pyrrolidinamine, N-methyl-, (3R)-
Identifiers:
SMILES:
CN[C@@H]1CCNC1
InChI:
InChI=1S/C5H12N2/c1-6-5-2-3-7-4-5/h5-7H,2-4H2,1H3/t5-/m1/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 | 100.16 g/mol | Legacy Database |
| cas-canonical-smile | N1CCC(NC)C1 None | Legacy Database |
| cas-inchi | InChI=1S/C5H12N2/c1-6-5-2-3-7-4-5/h5-7H,2-4H2,1H3/t5-/m1/s1 None | Legacy Database |
| cas-inchi-key | InChIKey=NGZYRKGJWYJGRS-RXMQYKEDSA-N None | Legacy Database |
| cas-name | (3R)-N-Methyl-3-pyrrolidinamine None | Legacy Database |
| LogP | -0.43230000000000013 | 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 | 24.06 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 30.334399999999988 | RDKit |
