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3-Pyridinemethanamine
CAS: 3731-52-0 | C6H8N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3731-52-0
Molecular Formula:
C6H8N2
Molecular Weight:
108.14399999999998 g/mol
Names and Synonyms:
3-Pyridinemethanamine
3-Pyridylmethanamine
Pyridin-3-ylmethanamine
NSC 59706
1-(Pyridin-3-yl)methanamine
(3-Pyridinylmethyl)amine
Picolamine
β-Pyridylmethylamine
3-Pyridinemethylamine
3-(Aminomethyl)pyridine
3-Pyridylmethylamine
3-Picolylamine
Pyridine, 3-(aminomethyl)-
3-Pyridinemethanamine
m-Picolylamine
N-(3-Pyridylmethyl)amine
Identifiers:
SMILES:
NCc1cccnc1
InChI:
InChI=1S/C6H8N2/c7-4-6-2-1-3-8-5-6/h1-3,5H,4,7H2
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 |
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200 ppm
180
160
140
120
100
80
60
40
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.
All Properties
Comprehensive physical and chemical properties
Physical Properties
Property | Value | Source |
---|---|---|
molecular_mass | 108.14 g/mol | Legacy Database |
density | 1.06 g/cm³ | Legacy Database |
cas-boiling-point | 226 °C None | Legacy Database |
cas-canonical-smile | N=1C=CC=C(C1)CN None | Legacy Database |
cas-density | 1.062 g/cm3 @ Temp: 25 °C None | Legacy Database |
cas-inchi | InChI=1S/C6H8N2/c7-4-6-2-1-3-8-5-6/h1-3,5H,4,7H2 None | Legacy Database |
cas-inchi-key | InChIKey=HDOUGSFASVGDCS-UHFFFAOYSA-N None | Legacy Database |
cas-melting-point | -21.1 °C None | Legacy Database |
cas-name | 3-Pyridinemethanamine None | Legacy Database |
LogP | 0.5403 | 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 |