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3-Methyl-4-Pyridinamine
CAS: 1990-90-5 | C6H8N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1990-90-5
Molecular Formula:
C6H8N2
Molecular Weight:
108.14399999999999 g/mol
Names and Synonyms:
3-Methyl-4-Pyridinamine
3-Methylpyridin-4-amine
(3-Methylpyridin-4-yl)amine
NSC 52454
4-Amino-3-picoline
3-Methyl-4-aminopyridine
4-Amino-3-methylpyridine
Phillips 1908
3-Methyl-4-pyridinamine
3-Picoline, 4-amino-
4-Pyridinamine, 3-methyl-
Identifiers:
SMILES:
Cc1c[nH]ccc1=N
InChI:
InChI=1S/C6H8N2/c1-5-4-8-3-2-6(5)7/h2-4H,1H3,(H2,7,8)
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 108.14399999999999 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 108.06874825599999 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 8 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 2 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 39.64 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 0.8025899999999999 | RDKit |
| molecular_mass | 108.14 g/mol | Legacy Database |
| cas-canonical-smile | N=1C=CC(N)=C(C1)C None | Legacy Database |
| cas-inchi | InChI=1S/C6H8N2/c1-5-4-8-3-2-6(5)7/h2-4H,1H3,(H2,7,8) None | Legacy Database |
| cas-inchi-key | InChIKey=VGJLGPCXUGIXRQ-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 108-109 °C None | Legacy Database |
| cas-name | 3-Methyl-4-pyridinamine None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 31.384399999999996 | RDKit |
