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Molecule
3-Amino-4-Methylpyridine
CAS: 3430-27-1 · C6H8N2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 3430-27-1
- Molecular Formula
- C6H8N2
- Molecular Mass
- 108.14 g/mol
Identifiers
CAS Registry Number
3430-27-1
SMILES
Cc1ccncc1N
InChI Key
IBKMZYWDWWIWEL-UHFFFAOYSA-N
InChI
InChI=1S/C6H8N2/c1-5-2-3-8-4-6(5)7/h2-4H,7H2,1H3
Names and Synonyms
- 3-Amino-4-Methylpyridine Synonym
- 3-Pyridinamine, 4-methyl- Synonym
- 4-Picoline, 3-amino- Synonym
- 4-Methyl-3-pyridinamine Synonym
- 3-Amino-4-methylpyridine Synonym
- 3-Amino-4-picoline Synonym
- 3-Amino-γ-picoline Synonym
- Ampic Synonym
- 4-Methylpyridin-3-ylamine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 108.14 g/mol | CAS Common Chemistry |
| 108.144 g/mol | RDKit | |
| Canonical SMILES | N=1C=CC(=C(N)C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C6H8N2/c1-5-2-3-8-4-6(5)7/h2-4H,7H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=IBKMZYWDWWIWEL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 104-105 °C | CAS Common Chemistry |
| Name | 3-Amino-4-methylpyridine | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 38.91 Ų | RDKit |
| 38.38 Ų | chempirical lib | |
| LogP | 0.9722199999999999 | RDKit |
| 0.9722 | RDKit | |
| Molar Refractivity | 33.38639999999999 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
9
8
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5
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
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.
