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N-Methyl-4-Pyridineethanamine
CAS: 55496-55-4 | C8H12N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
55496-55-4
Molecular Formula:
C8H12N2
Molecular Mass:
136.20 g/mol
Names and Synonyms:
N-Methyl-4-Pyridineethanamine
4-Pyridineethanamine, N-methyl-
Pyridine, 4-(2-methylaminoethyl)-
N-Methyl-4-pyridineethanamine
4-(β-Methylaminoethyl)pyridine
N-Methyl-2-(4-pyridyl)ethanamine
4-[2-(Methylamino)ethyl]pyridine
Methyl[2-(pyridin-4-yl)ethyl]amine
Identifiers:
SMILES:
CNCCc1ccncc1
InChI:
InChI=1S/C8H12N2/c1-9-5-2-8-3-6-10-7-4-8/h3-4,6-7,9H,2,5H2,1H3
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 136.20 g/mol | CAS Common Chemistry |
| 136.19799999999998 g/mol | RDKit | |
| 136.100048384 g/mol | RDKit | |
| Canonical SMILES | N=1C=CC(=CC1)CCNC | CAS Common Chemistry |
| InChI | InChI=1S/C8H12N2/c1-9-5-2-8-3-6-10-7-4-8/h3-4,6-7,9H,2,5H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=QZBUGNURVLWJPK-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | N-Methyl-4-pyridineethanamine | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 24.92 Ų | RDKit |
| LogP | 0.8434999999999999 | RDKit |
| Molar Refractivity | 41.86770000000002 | RDKit |
