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4-Pyridineethanamine
CAS: 13258-63-4 | C7H10N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
13258-63-4
Molecular Formula:
C7H10N2
Molecular Weight:
122.17099999999996 g/mol
Names and Synonyms:
4-Pyridineethanamine
2-(Pyridin-4-yl)ethan-1-amine
2-(Pyridine-4-yl)ethanamine
2-(Pyridin-4-yl)ethanamine
NSC 194298
2-(4-Pyridinyl)ethylamine
2-(4-Pyridyl)ethanamine
4-(β-Aminoethyl)pyridine
2-(4-Pyridyl)ethylamine
2-(γ-Pyridyl)ethylamine
4-Pyridylethylamine
4-(2-Aminoethyl)pyridine
Pyridine, 4-(2-aminoethyl)-
4-Pyridineethanamine
Identifiers:
SMILES:
NCCc1ccncc1
InChI:
InChI=1S/C7H10N2/c8-4-1-7-2-5-9-6-3-7/h2-3,5-6H,1,4,8H2
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 122.17099999999996 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 122.08439831999999 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 2 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 38.91 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 0.5827999999999998 | RDKit |
| molecular_mass | 122.17 g/mol | Legacy Database |
| cas-boiling-point | 121 °C None | Legacy Database |
| cas-canonical-smile | N=1C=CC(=CC1)CCN None | Legacy Database |
| cas-inchi | InChI=1S/C7H10N2/c8-4-1-7-2-5-9-6-3-7/h2-3,5-6H,1,4,8H2 None | Legacy Database |
| cas-inchi-key | InChIKey=IDLHTECVNDEOIY-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 115-116 °C None | Legacy Database |
| cas-name | 4-Pyridineethanamine None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 36.99540000000001 | RDKit |
