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Molecule
6-Morpholinopyridin-3-Amine
CAS: 52023-68-4 · C9H13N3O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 52023-68-4
- Molecular Formula
- C9H13N3O
- Molecular Mass
- 179.22 g/mol
Identifiers
CAS Registry Number
52023-68-4
SMILES
Nc1ccc(N2CCOCC2)nc1
InChI Key
VVTSPTCBHTWXMD-UHFFFAOYSA-N
InChI
InChI=1S/C9H13N3O/c10-8-1-2-9(11-7-8)12-3-5-13-6-4-12/h1-2,7H,3-6,10H2
Names and Synonyms
- 6-Morpholinopyridin-3-Amine Systematic Name
- 3-Pyridinamine, 6-(4-morpholinyl)- Synonym
- 6-(4-Morpholinyl)-3-pyridinamine Synonym
- 3-Amino-6-morpholinopyridine Synonym
- 2-Morpholino-5-aminopyridine Synonym
- 6-Morpholinopyridin-3-amine Synonym
- [6-(Morpholin-4-yl)pyridin-3-yl]amine Synonym
- 3-Amino-6-(morpholino-4-yl)pyridine Synonym
- 3-Amino-6-(morpholin-4-yl)pyridine Synonym
- 6-Morpholinopyridine-3-amine Synonym
- 4-(5-Amino-2-pyridinyl)morpholine Synonym
- 2-(Morpholino)pyridin-5-amine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 179.22 g/mol | CAS Common Chemistry |
| 179.223 g/mol | RDKit | |
| Canonical SMILES | N=1C=C(N)C=CC1N2CCOCC2 | CAS Common Chemistry |
| InChI | InChI=1S/C9H13N3O/c10-8-1-2-9(11-7-8)12-3-5-13-6-4-12/h1-2,7H,3-6,10H2 | CAS Common Chemistry |
| InChI Key | InChIKey=VVTSPTCBHTWXMD-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 6-Morpholinopyridin-3-amine | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 51.379999999999995 Ų | RDKit |
| 51.38 Ų | RDKit | |
| 50.62 Ų | chempirical lib | |
| LogP | 0.5003999999999997 | RDKit |
| 0.5004 | RDKit | |
| Molar Refractivity | 51.68140000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4444 | RDKit |
| 0.44 | chempirical lib | |
| Exact Mass | 179.105862036 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 = 179.22 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H13N3O.
