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Molecule
3-Pyridinemethanamine
CAS: 3731-52-0 · C6H8N2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 3731-52-0
- Molecular Formula
- C6H8N2
- Molecular Mass
- 108.14 g/mol
Identifiers
CAS Registry Number
3731-52-0
SMILES
NCc1cccnc1
InChI Key
HDOUGSFASVGDCS-UHFFFAOYSA-N
InChI
InChI=1S/C6H8N2/c7-4-6-2-1-3-8-5-6/h1-3,5H,4,7H2
Names and Synonyms
- 3-Pyridinemethanamine Systematic Name
- 3-Pyridinemethanamine Synonym
- Pyridine, 3-(aminomethyl)- Synonym
- 3-Picolylamine Synonym
- 3-Pyridylmethylamine Synonym
- 3-(Aminomethyl)pyridine Synonym
- 3-Pyridinemethylamine Synonym
- β-Pyridylmethylamine Synonym
- Picolamine Synonym
- (3-Pyridinylmethyl)amine Synonym
- 1-(Pyridin-3-yl)methanamine Synonym
- NSC 59706 Synonym
- Pyridin-3-ylmethanamine Synonym
- 3-Pyridylmethanamine Synonym
- N-(3-Pyridylmethyl)amine Synonym
- m-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 | 1.06 g/cm³ | CAS Common Chemistry |
| 1.062 g/cm3 @ 25 °C | CAS Common Chemistry | |
| Boiling Point | 226 °C | CAS Common Chemistry |
| Canonical SMILES | N=1C=CC=C(C1)CN | CAS Common Chemistry |
| InChI | InChI=1S/C6H8N2/c7-4-6-2-1-3-8-5-6/h1-3,5H,4,7H2 | CAS Common Chemistry |
| InChI Key | InChIKey=HDOUGSFASVGDCS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -21.1 °C | CAS Common Chemistry |
| Name | 3-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 | 0.5403 | 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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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
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; density = 1.060 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H8N2.
