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1-Methylethyl 3-Amino-4-Methylbenzoate
CAS: 21447-47-2 | C11H15NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 21447-47-2
- Molecular Formula
- C11H15NO2
- Molecular Mass
- 193.25 g/mol
Identifiers
CAS Registry Number
21447-47-2
SMILES
Cc1ccc(C(=O)OC(C)C)cc1N
InChI Key
NQIWSFLRVNIRJU-UHFFFAOYSA-N
InChI
InChI=1S/C11H15NO2/c1-7(2)14-11(13)9-5-4-8(3)10(12)6-9/h4-7H,12H2,1-3H3
Names and Synonyms
- 1-Methylethyl 3-Amino-4-Methylbenzoate Synonym
- Benzoic acid, 3-amino-4-methyl-, 1-methylethyl ester Synonym
- p-Toluic acid, 3-amino-, isopropyl ester Synonym
- 1-Methylethyl 3-amino-4-methylbenzoate Synonym
- Isopropyl 3-amino-4-methylbenzoate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 193.25 g/mol | CAS Common Chemistry |
| 193.24599999999998 g/mol | RDKit | |
| 193.246 g/mol | RDKit | |
| Canonical SMILES | O=C(OC(C)C)C1=CC=C(C(N)=C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C11H15NO2/c1-7(2)14-11(13)9-5-4-8(3)10(12)6-9/h4-7H,12H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=NQIWSFLRVNIRJU-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-Methylethyl 3-amino-4-methylbenzoate | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 52.32 Ų | RDKit |
| LogP | 2.14242 | RDKit |
| 2.1424 | RDKit | |
| 1.98 | chempirical lib | |
| Molar Refractivity | 56.142900000000026 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3636 | RDKit |
| 0.36 | chempirical lib | |
| Exact Mass | 193.11027872 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
160
140
120
100
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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.
External Resources
Related
Related molecules
Other compounds with formula C11H15NO2.
