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Molecule
4-Pyridinemethanamine
CAS: 3731-53-1 · C6H8N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 3731-53-1
- Molecular Formula
- C6H8N2
- Molecular Mass
- 108.14 g/mol
Identifiers
CAS Registry Number
3731-53-1
SMILES
NCc1ccncc1
InChI Key
TXQWFIVRZNOPCK-UHFFFAOYSA-N
InChI
InChI=1S/C6H8N2/c7-5-6-1-3-8-4-2-6/h1-4H,5,7H2
Names and Synonyms
- 4-Pyridinemethanamine Systematic Name
- 4-Pyridinemethanamine Synonym
- Pyridine, 4-(aminomethyl)- Synonym
- 4-Picolinamine Synonym
- 4-Pyridylmethylamine Synonym
- 4-Picolinylamine Synonym
- 4-Pyridinemethylamine Synonym
- 4-(Aminomethyl)pyridine Synonym
- 4-Picolylamine Synonym
- γ-Pyridylmethylamine Synonym
- γ-Picolylamine Synonym
- γ-(Aminomethyl)pyridine Synonym
- Pyridin-4-ylmethylamine Synonym
- 1-(Pyridin-4-yl)methanamine Synonym
- 4-Pyridinylmethanamine Synonym
- NSC 59707 Synonym
- C-(Pyridin-4-yl)methylamine Synonym
- N-[(4-Pyridinyl)methyl]amine Synonym
- 1-(4-Pyridyl)methylamine Synonym
- 4-Pyridylmethanamine Synonym
- p-Picolylamine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 108.14 g/mol | CAS Common Chemistry |
| 108.14399999999998 g/mol | RDKit | |
| 108.144 g/mol | RDKit | |
| Density | 1.07 g/cm³ | CAS Common Chemistry |
| 1.065 g/cm3 | CAS Common Chemistry | |
| Boiling Point | 230 °C | CAS Common Chemistry |
| Canonical SMILES | N=1C=CC(=CC1)CN | CAS Common Chemistry |
| InChI | InChI=1S/C6H8N2/c7-5-6-1-3-8-4-2-6/h1-4H,5,7H2 | CAS Common Chemistry |
| InChI Key | InChIKey=TXQWFIVRZNOPCK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -7.6 °C | CAS Common Chemistry |
| Name | 4-Pyridinemethanamine | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 38.91 Ų | RDKit |
| 38.38 Ų | chempirical lib | |
| LogP | 0.5403000000000001 | RDKit |
| 0.5403 | RDKit | |
| Molar Refractivity | 32.1284 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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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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; density = 1.070 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H8N2.
