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1-Methyl-3-Pyrrolidinemethanamine
CAS: 13005-11-3 | C6H14N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
13005-11-3
Molecular Formula:
C6H14N2
Molecular Weight:
114.19200000000001 g/mol
Names and Synonyms:
1-Methyl-3-Pyrrolidinemethanamine
(1-Methylpyrrolidin-3-yl)methanamine
1-(1-Methylpyrrolidin-3-yl)methanamine
3-(Aminomethyl)-1-methylpyrrolidine
1-Methyl-3-pyrrolidinemethanamine
Pyrrolidine, 3-(aminomethyl)-1-methyl-
3-Pyrrolidinemethanamine, 1-methyl-
Identifiers:
SMILES:
CN1CCC(CN)C1
InChI:
InChI=1S/C6H14N2/c1-8-3-2-6(4-7)5-8/h6H,2-5,7H2,1H3
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 | 114.19 g/mol | Legacy Database |
| cas-boiling-point | 72-76 °C @ Press: 0.3 Torr None | Legacy Database |
| cas-canonical-smile | NCC1CN(C)CC1 None | Legacy Database |
| cas-inchi | InChI=1S/C6H14N2/c1-8-3-2-6(4-7)5-8/h6H,2-5,7H2,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=BAOBZCAXECCBQL-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 1-Methyl-3-pyrrolidinemethanamine None | Legacy Database |
| LogP | -0.10320000000000012 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 114.19200000000001 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 114.11569844799999 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 8 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 1 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 | 29.259999999999998 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 34.65839999999999 | RDKit |
