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Molecule
N,N-Diethylbenzamide
CAS: 1696-17-9 · C11H15NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 1696-17-9
- Molecular Formula
- C11H15NO
- Molecular Mass
- 177.25 g/mol
Identifiers
CAS Registry Number
1696-17-9
SMILES
CCN(CC)C(=O)c1ccccc1
InChI Key
JLNGEXDJAQASHD-UHFFFAOYSA-N
InChI
InChI=1S/C11H15NO/c1-3-12(4-2)11(13)10-8-6-5-7-9-10/h5-9H,3-4H2,1-2H3
Names and Synonyms
- N,N-Diethylbenzamide Systematic Name
- Benzamide, N,N-diethyl- Synonym
- N,N-Diethylbenzamide Synonym
- Benzoic acid diethylamide Synonym
- R 2 Synonym
- Benzoyldiethylamine Synonym
- R 2 (insect repellent) Synonym
- Benzoic acid N,N-diethylamide Synonym
- Rebemid Synonym
- Rebemide Synonym
- NSC 16060 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 177.25 g/mol | CAS Common Chemistry |
| 177.247 g/mol | RDKit | |
| Density | 1.01 g/cm³ | CAS Common Chemistry |
| 1.010 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Canonical SMILES | O=C(C=1C=CC=CC1)N(CC)CC | CAS Common Chemistry |
| InChI | InChI=1S/C11H15NO/c1-3-12(4-2)11(13)10-8-6-5-7-9-10/h5-9H,3-4H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=JLNGEXDJAQASHD-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 127-128 °C | CAS Common Chemistry |
| Name | N,N-Diethylbenzamide | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 20.310000000000002 Ų | RDKit |
| 20.31 Ų | RDKit | |
| 20.08 Ų | chempirical lib | |
| LogP | 2.1685999999999996 | RDKit |
| 2.1686 | RDKit | |
| 2.27 | chempirical lib | |
| Molar Refractivity | 53.693500000000036 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3636 | RDKit |
| 0.36 | chempirical lib | |
| Exact Mass | 177.1153641 g/mol | RDKit |
| Boiling Point | 130-132 °C @ 9 Torr | CAS Common Chemistry |
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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20
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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.
External Resources
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MW = 177.25 g/mol; density = 1.010 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H15NO.
