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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
Names and Synonyms:
1-Methylethyl 3-Amino-4-Methylbenzoate
Benzoic acid, 3-amino-4-methyl-, 1-methylethyl ester
p-Toluic acid, 3-amino-, isopropyl ester
1-Methylethyl 3-amino-4-methylbenzoate
Isopropyl 3-amino-4-methylbenzoate
Identifiers:
SMILES:
Cc1ccc(C(=O)OC(C)C)cc1N
InChI:
InChI=1S/C11H15NO2/c1-7(2)14-11(13)9-5-4-8(3)10(12)6-9/h4-7H,12H2,1-3H3
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 | 193.25 g/mol | CAS Common Chemistry |
| 193.24599999999998 g/mol | RDKit | |
| 193.11027872 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 |
| Molar Refractivity | 56.142900000000026 | RDKit |
