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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 Mass:
114.19 g/mol
Names and Synonyms:
1-Methyl-3-Pyrrolidinemethanamine
3-Pyrrolidinemethanamine, 1-methyl-
Pyrrolidine, 3-(aminomethyl)-1-methyl-
1-Methyl-3-pyrrolidinemethanamine
3-(Aminomethyl)-1-methylpyrrolidine
1-(1-Methylpyrrolidin-3-yl)methanamine
(1-Methylpyrrolidin-3-yl)methanamine
Identifiers:
SMILES:
CN1CCC(CN)C1
InChI:
InChI=1S/C6H14N2/c1-8-3-2-6(4-7)5-8/h6H,2-5,7H2,1H3
Key Properties
Boiling Point
72-76 °C @ Press: 0.3 Torr
CAS Common Chemistry
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 | |
| Boiling Point | 72-76 °C @ Press: 0.3 Torr | CAS Common Chemistry |
| Canonical SMILES | NCC1CN(C)CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H14N2/c1-8-3-2-6(4-7)5-8/h6H,2-5,7H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=BAOBZCAXECCBQL-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-Methyl-3-pyrrolidinemethanamine | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 29.259999999999998 Ų | RDKit |
| LogP | -0.10320000000000012 | RDKit |
| Molar Refractivity | 34.65839999999999 | RDKit |
