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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 Weight:
108.14399999999998 g/mol
Names and Synonyms:
4-Pyridinemethanamine
p-Picolylamine
4-Pyridylmethanamine
1-(4-Pyridyl)methylamine
N-[(4-Pyridinyl)methyl]amine
C-(Pyridin-4-yl)methylamine
NSC 59707
4-Pyridinylmethanamine
1-(Pyridin-4-yl)methanamine
Pyridin-4-ylmethylamine
γ-(Aminomethyl)pyridine
γ-Picolylamine
γ-Pyridylmethylamine
4-Picolylamine
4-(Aminomethyl)pyridine
4-Pyridinemethylamine
4-Picolinylamine
4-Pyridylmethylamine
4-Picolinamine
Pyridine, 4-(aminomethyl)-
4-Pyridinemethanamine
Identifiers:
SMILES:
NCc1ccncc1
InChI:
InChI=1S/C6H8N2/c7-5-6-1-3-8-4-2-6/h1-4H,5,7H2
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 108.14 g/mol | Legacy Database |
| density | 1.07 g/cm³ | Legacy Database |
| cas-boiling-point | 230 °C None | Legacy Database |
| cas-canonical-smile | N=1C=CC(=CC1)CN None | Legacy Database |
| cas-density | 1.065 g/cm3 None | Legacy Database |
| cas-inchi | InChI=1S/C6H8N2/c7-5-6-1-3-8-4-2-6/h1-4H,5,7H2 None | Legacy Database |
| cas-inchi-key | InChIKey=TXQWFIVRZNOPCK-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | -7.6 °C None | Legacy Database |
| cas-name | 4-Pyridinemethanamine None | Legacy Database |
| LogP | 0.5403000000000001 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 108.14399999999998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 108.06874825599999 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 8 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 38.91 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 32.1284 | RDKit |
