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4-(4-Aminophenoxy)-N-Methylpicolinamide
CAS: 284462-37-9 | C13H13N3O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
284462-37-9
Molecular Formula:
C13H13N3O2
Molecular Mass:
243.27 g/mol
Names and Synonyms:
4-(4-Aminophenoxy)-N-Methylpicolinamide
2-Pyridinecarboxamide, 4-(4-aminophenoxy)-N-methyl-
4-(4-Aminophenoxy)-N-methyl-2-pyridinecarboxamide
4-[[2-(N-Methylcarbamoyl)-4-pyridyl]oxy]aniline
4-[[2-(Methylcarbamoyl)pyridin-4-yl]oxy]aniline
4-[2-(N-Methylcarbamyl)-4-pyridyloxy]aniline
4-[[2-(N-Methylcarbamoyl)pyridin-4-yl]oxy]aniline
4-(4-Aminophenoxy)-N-methylpyridine-2-carboxamide
N-Methyl-4-(4-aminophenoxy)pyridine-2-carboxamide
4-(4-Aminophenoxy)-N-methylpicolinamide
4-(4-Aminophenoxy)pyridine-2-carboxylic acid methylamide
Identifiers:
SMILES:
CNC(=O)c1cc(Oc2ccc(N)cc2)ccn1
InChI:
InChI=1S/C13H13N3O2/c1-15-13(17)12-8-11(6-7-16-12)18-10-4-2-9(14)3-5-10/h2-8H,14H2,1H3,(H,15,17)
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 243.27 g/mol | CAS Common Chemistry |
| 243.26600000000002 g/mol | RDKit | |
| 243.100776656 g/mol | RDKit | |
| 243.266 g/mol | RDKit | |
| Canonical SMILES | O=C(NC)C1=NC=CC(OC2=CC=C(N)C=C2)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C13H13N3O2/c1-15-13(17)12-8-11(6-7-16-12)18-10-4-2-9(14)3-5-10/h2-8H,14H2,1H3,(H,15,17) | CAS Common Chemistry |
| InChI Key | InChIKey=RXZZBPYPZLAEFC-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-(4-Aminophenoxy)-N-methylpicolinamide | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| 5 | chempirical lib | |
| Hydrogen Bond Donors | 2 | RDKit |
| 3 | chempirical lib | |
| Rotatable Bonds | 3 | RDKit |
| 4 | chempirical lib | |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 77.24 Ų | RDKit |
| 76.71 Ų | chempirical lib | |
| LogP | 1.8156999999999999 | RDKit |
| 1.8157 | RDKit | |
| 0.79 | chempirical lib | |
| Molar Refractivity | 68.55560000000003 | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0769 | RDKit |
| 0.08 | chempirical lib |
