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Molecule
3-Amino-4-Methylbenzamide
CAS: 19406-86-1 · C8H10N2O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 19406-86-1
- Molecular Formula
- C8H10N2O
- Molecular Mass
- 150.18 g/mol
Identifiers
CAS Registry Number
19406-86-1
SMILES
Cc1ccc(C(=N)O)cc1N
InChI Key
VYBKAZXQKUFAHG-UHFFFAOYSA-N
InChI
InChI=1S/C8H10N2O/c1-5-2-3-6(8(10)11)4-7(5)9/h2-4H,9H2,1H3,(H2,10,11)
Names and Synonyms
- 3-Amino-4-Methylbenzamide Systematic Name
- Benzamide, 3-amino-4-methyl- Synonym
- p-Toluamide, 3-amino- Synonym
- 3-Amino-4-methylbenzamide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 150.18 g/mol | CAS Common Chemistry |
| 150.18099999999998 g/mol | RDKit | |
| 150.181 g/mol | RDKit | |
| Canonical SMILES | O=C(N)C1=CC=C(C(N)=C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H10N2O/c1-5-2-3-6(8(10)11)4-7(5)9/h2-4H,9H2,1H3,(H2,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=VYBKAZXQKUFAHG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 113-114 °C | CAS Common Chemistry |
| Name | 3-Amino-4-methylbenzamide | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 70.1 Ų | RDKit |
| LogP | 1.46059 | RDKit |
| 1.4606 | RDKit | |
| Molar Refractivity | 45.04890000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 150.07931294 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 = 150.18 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H10N2O.
