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Molecule
4-Pyridineethanamine
CAS: 13258-63-4 · C7H10N2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 13258-63-4
- Molecular Formula
- C7H10N2
- Molecular Mass
- 122.17 g/mol
Identifiers
CAS Registry Number
13258-63-4
SMILES
NCCc1ccncc1
InChI Key
IDLHTECVNDEOIY-UHFFFAOYSA-N
InChI
InChI=1S/C7H10N2/c8-4-1-7-2-5-9-6-3-7/h2-3,5-6H,1,4,8H2
Names and Synonyms
- 4-Pyridineethanamine Systematic Name
- 4-Pyridineethanamine Synonym
- Pyridine, 4-(2-aminoethyl)- Synonym
- 4-(2-Aminoethyl)pyridine Synonym
- 4-Pyridylethylamine Synonym
- 2-(γ-Pyridyl)ethylamine Synonym
- 2-(4-Pyridyl)ethylamine Synonym
- 4-(β-Aminoethyl)pyridine Synonym
- 2-(4-Pyridyl)ethanamine Synonym
- 2-(4-Pyridinyl)ethylamine Synonym
- NSC 194298 Synonym
- 2-(Pyridin-4-yl)ethanamine Synonym
- 2-(Pyridine-4-yl)ethanamine Synonym
- 2-(Pyridin-4-yl)ethan-1-amine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 122.17 g/mol | CAS Common Chemistry |
| 122.17099999999996 g/mol | RDKit | |
| 122.171 g/mol | RDKit | |
| Boiling Point | 121 °C | CAS Common Chemistry |
| Canonical SMILES | N=1C=CC(=CC1)CCN | CAS Common Chemistry |
| InChI | InChI=1S/C7H10N2/c8-4-1-7-2-5-9-6-3-7/h2-3,5-6H,1,4,8H2 | CAS Common Chemistry |
| InChI Key | InChIKey=IDLHTECVNDEOIY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 115-116 °C | CAS Common Chemistry |
| Name | 4-Pyridineethanamine | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 38.91 Ų | RDKit |
| 38.38 Ų | chempirical lib | |
| LogP | 0.5827999999999998 | RDKit |
| 0.5828 | RDKit | |
| Molar Refractivity | 36.99540000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2857 | RDKit |
| 0.29 | chempirical lib | |
| Exact Mass | 122.08439831999999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 122.17 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H10N2.
