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Molecule
3-Methyl-4-Pyridinamine
CAS: 1990-90-5 · C6H8N2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1990-90-5
- Molecular Formula
- C6H8N2
- Molecular Mass
- 108.14 g/mol
Identifiers
CAS Registry Number
1990-90-5
SMILES
Cc1c[nH]ccc1=N
InChI Key
VGJLGPCXUGIXRQ-UHFFFAOYSA-N
InChI
InChI=1S/C6H8N2/c1-5-4-8-3-2-6(5)7/h2-4H,1H3,(H2,7,8)
Names and Synonyms
- 3-Methyl-4-Pyridinamine Systematic Name
- 4-Pyridinamine, 3-methyl- Synonym
- 3-Picoline, 4-amino- Synonym
- 3-Methyl-4-pyridinamine Synonym
- Phillips 1908 Synonym
- 4-Amino-3-methylpyridine Synonym
- 3-Methyl-4-aminopyridine Synonym
- 4-Amino-3-picoline Synonym
- NSC 52454 Synonym
- (3-Methylpyridin-4-yl)amine Synonym
- 3-Methylpyridin-4-amine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 108.14 g/mol | CAS Common Chemistry |
| 108.14399999999999 g/mol | RDKit | |
| 108.144 g/mol | RDKit | |
| Canonical SMILES | N=1C=CC(N)=C(C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C6H8N2/c1-5-4-8-3-2-6(5)7/h2-4H,1H3,(H2,7,8) | CAS Common Chemistry |
| InChI Key | InChIKey=VGJLGPCXUGIXRQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 108-109 °C | CAS Common Chemistry |
| Name | 3-Methyl-4-pyridinamine | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 39.64 Ų | RDKit |
| LogP | 0.8025899999999999 | RDKit |
| 0.8026 | RDKit | |
| Molar Refractivity | 31.384399999999996 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1667 | RDKit |
| 0.17 | chempirical lib | |
| Exact Mass | 108.06874825599999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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140
120
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 108.14 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H8N2.
