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2-Amino-3-Ethyl-6-Methylpyridine
CAS: 41995-31-7 | C8H12N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
41995-31-7
Molecular Formula:
C8H12N2
Molecular Weight:
136.19799999999998 g/mol
Names and Synonyms:
2-Amino-3-Ethyl-6-Methylpyridine
2-Amino-3-ethyl-6-methylpyridine
3-Ethyl-6-methyl-2-aminopyridine
3-Ethyl-6-methyl-2-pyridinamine
2-Picoline, 6-amino-5-ethyl-
2-Pyridinamine, 3-ethyl-6-methyl-
Identifiers:
SMILES:
CCc1ccc(C)nc1N
InChI:
InChI=1S/C8H12N2/c1-3-7-5-4-6(2)10-8(7)9/h4-5H,3H2,1-2H3,(H2,9,10)
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 | 136.20 g/mol | Legacy Database |
| cas-boiling-point | 82-88 °C @ Press: 0.5 Torr None | Legacy Database |
| cas-canonical-smile | N=1C(N)=C(C=CC1C)CC None | Legacy Database |
| cas-inchi | InChI=1S/C8H12N2/c1-3-7-5-4-6(2)10-8(7)9/h4-5H,3H2,1-2H3,(H2,9,10) None | Legacy Database |
| cas-inchi-key | InChIKey=OQNDNGDJFBXUID-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 48 °C @ Solvent: Ligroine None | Legacy Database |
| cas-name | 2-Amino-3-ethyl-6-methylpyridine None | Legacy Database |
| LogP | 1.5346199999999999 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 136.19799999999998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 136.100048384 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 10 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 | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 38.91 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 42.76440000000001 | RDKit |
