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Molecule
4-(Diethylamino)Benzoic Acid
CAS: 5429-28-7 · C11H15NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 5429-28-7
- Molecular Formula
- C11H15NO2
- Molecular Mass
- 193.25 g/mol
Identifiers
CAS Registry Number
5429-28-7
SMILES
CCN(CC)c1ccc(C(=O)O)cc1
InChI Key
LNYTUARMNSFFBE-UHFFFAOYSA-N
InChI
InChI=1S/C11H15NO2/c1-3-12(4-2)10-7-5-9(6-8-10)11(13)14/h5-8H,3-4H2,1-2H3,(H,13,14)
Names and Synonyms
- 4-(Diethylamino)Benzoic Acid Systematic Name
- Benzoic acid, 4-(diethylamino)- Synonym
- Benzoic acid, p-(diethylamino)- Synonym
- 4-(Diethylamino)benzoic acid Synonym
- p-(Diethylamino)benzoic acid Synonym
- p-N,N-Diethylaminobenzoic acid Synonym
- 4-N,N-Diethylaminobenzoic acid Synonym
- NSC 14115 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(O)C1=CC=C(C=C1)N(CC)CC | CAS Common Chemistry |
| InChI | InChI=1S/C11H15NO2/c1-3-12(4-2)10-7-5-9(6-8-10)11(13)14/h5-8H,3-4H2,1-2H3,(H,13,14) | CAS Common Chemistry |
| InChI Key | InChIKey=LNYTUARMNSFFBE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 193 °C | CAS Common Chemistry |
| Name | 4-(Diethylamino)benzoic acid | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 40.540000000000006 Ų | RDKit |
| 40.54 Ų | RDKit | |
| 40.31 Ų | chempirical lib | |
| LogP | 2.231 | RDKit |
| Molar Refractivity | 56.962300000000035 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
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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
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MW = 193.25 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H15NO2.
