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4-Formyl-N-(1-Methylethyl)Benzamide
CAS: 13255-50-0 | C11H13NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
13255-50-0
Molecular Formula:
C11H13NO2
Molecular Mass:
191.23 g/mol
Names and Synonyms:
4-Formyl-N-(1-Methylethyl)Benzamide
Benzamide, 4-formyl-N-(1-methylethyl)-
Terephthalaldehydamide, N-isopropyl-
4-Formyl-N-(1-methylethyl)benzamide
4-Formyl-N-isopropylbenzamide
N-Isopropyl-4-formylbenzamide
N-Isopropylterephthalaldehydamide
N-Isopropyl-p-formylbenzamide
Identifiers:
SMILES:
CC(C)NC(=O)c1ccc(C=O)cc1
InChI:
InChI=1S/C11H13NO2/c1-8(2)12-11(14)10-5-3-9(7-13)4-6-10/h3-8H,1-2H3,(H,12,14)
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 | 191.23 g/mol | CAS Common Chemistry |
| 191.094628656 g/mol | RDKit | |
| Canonical SMILES | O=CC1=CC=C(C=C1)C(=O)NC(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C11H13NO2/c1-8(2)12-11(14)10-5-3-9(7-13)4-6-10/h3-8H,1-2H3,(H,12,14) | CAS Common Chemistry |
| InChI Key | InChIKey=OMFHZDXZIJJKFP-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-Formyl-N-(1-methylethyl)benzamide | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 46.17 Ų | RDKit |
| LogP | 1.6373 | RDKit |
| Molar Refractivity | 54.43170000000003 | RDKit |
