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Molecule
3′-Isopropoxy-2-Methylbenzanilide
CAS: 55814-41-0 · C17H19NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 55814-41-0
- Molecular Formula
- C17H19NO2
- Molecular Mass
- 269.34 g/mol
Identifiers
CAS Registry Number
55814-41-0
SMILES
Cc1ccccc1C(O)=Nc1cccc(OC(C)C)c1
InChI Key
BCTQJXQXJVLSIG-UHFFFAOYSA-N
InChI
InChI=1S/C17H19NO2/c1-12(2)20-15-9-6-8-14(11-15)18-17(19)16-10-5-4-7-13(16)3/h4-12H,1-3H3,(H,18,19)
Names and Synonyms
- 3′-Isopropoxy-2-Methylbenzanilide Synonym
- Benzamide, 2-methyl-N-[3-(1-methylethoxy)phenyl]- Synonym
- 2-Methyl-N-[3-(1-methylethoxy)phenyl]benzamide Synonym
- 3′-Isopropoxy-2-methylbenzanilide Synonym
- 3′-Isopropoxy-o-toluanilide Synonym
- 2-Methyl-3′-isopropoxybenzanilide Synonym
- Mepronil Synonym
- Mepronil (pesticide) Synonym
- Basitac Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 269.34 g/mol | CAS Common Chemistry |
| 269.344 g/mol | RDKit | |
| Canonical SMILES | O=C(NC=1C=CC=C(OC(C)C)C1)C=2C=CC=CC2C | CAS Common Chemistry |
| InChI | InChI=1S/C17H19NO2/c1-12(2)20-15-9-6-8-14(11-15)18-17(19)16-10-5-4-7-13(16)3/h4-12H,1-3H3,(H,18,19) | CAS Common Chemistry |
| InChI Key | InChIKey=BCTQJXQXJVLSIG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 92.5 °C | CAS Common Chemistry |
| Name | 3′-Isopropoxy-2-methylbenzanilide | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 41.82000000000001 Ų | RDKit |
| 41.82 Ų | RDKit | |
| LogP | 4.418520000000003 | RDKit |
| 4.4185 | RDKit | |
| Molar Refractivity | 82.21080000000006 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2353 | RDKit |
| 0.24 | chempirical lib | |
| Exact Mass | 269.141578848 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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| 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.
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MW = 269.34 g/mol. Edit any field — others recompute live.
