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Molecule
N-(2,6-Dimethylphenyl)Acetamide
CAS: 2198-53-0 · C10H13NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2198-53-0
- Molecular Formula
- C10H13NO
- Molecular Mass
- 163.22 g/mol
Identifiers
CAS Registry Number
2198-53-0
SMILES
CC(O)=Nc1c(C)cccc1C
InChI Key
NRPTXWYBRKRZES-UHFFFAOYSA-N
InChI
InChI=1S/C10H13NO/c1-7-5-4-6-8(2)10(7)11-9(3)12/h4-6H,1-3H3,(H,11,12)
Names and Synonyms
- N-(2,6-Dimethylphenyl)Acetamide Systematic Name
- Acetamide, N-(2,6-dimethylphenyl)- Synonym
- 2′,6′-Acetoxylidide Synonym
- N-(2,6-Dimethylphenyl)acetamide Synonym
- 2′,6′-Dimethylacetanilide Synonym
- N-Acetyl-2,6-xylidine Synonym
- N-Acetyl-2,6-dimethylaniline Synonym
- NSC 54130 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 163.22 g/mol | CAS Common Chemistry |
| 163.21999999999997 g/mol | RDKit | |
| Boiling Point | 126 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(NC=1C(=CC=CC1C)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H13NO/c1-7-5-4-6-8(2)10(7)11-9(3)12/h4-6H,1-3H3,(H,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=NRPTXWYBRKRZES-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 182-184 °C | CAS Common Chemistry |
| Name | N-(2,6-Dimethylphenyl)acetamide | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 32.59 Ų | RDKit |
| LogP | 2.911340000000002 | RDKit |
| 2.9113 | RDKit | |
| Molar Refractivity | 51.31380000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3 | RDKit |
| Exact Mass | 163.099714036 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 = 163.22 g/mol. Edit any field — others recompute live.
Related
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