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Molecule
Benzoic Acid, 4-Amino-, 2-(Dimethylamino)Ethyl Ester
CAS: 10012-47-2 · C11H16N2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 10012-47-2
- Molecular Formula
- C11H16N2O2
- Molecular Mass
- 208.26 g/mol
Identifiers
CAS Registry Number
10012-47-2
SMILES
CN(C)CCOC(=O)c1ccc(N)cc1
InChI Key
MXBCQLLLJGRMJI-UHFFFAOYSA-N
InChI
InChI=1S/C11H16N2O2/c1-13(2)7-8-15-11(14)9-3-5-10(12)6-4-9/h3-6H,7-8,12H2,1-2H3
Names and Synonyms
- Benzoic Acid, 4-Amino-, 2-(Dimethylamino)Ethyl Ester Systematic Name
- Benzoic acid, 4-amino-, 2-(dimethylamino)ethyl ester Synonym
- Benzoic acid, p-amino-, 2-(dimethylamino)ethyl ester Synonym
- Ethanol, 2-dimethylamino-, p-aminobenzoate Synonym
- (Dimethylamino)ethyl p-aminobenzoate Synonym
- 2-(Dimethylamino)ethyl 4-aminobenzoate Synonym
- Dimethylprocaine Synonym
- NSC 25247 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 208.26 g/mol | CAS Common Chemistry |
| 208.261 g/mol | RDKit | |
| Canonical SMILES | O=C(OCCN(C)C)C1=CC=C(N)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C11H16N2O2/c1-13(2)7-8-15-11(14)9-3-5-10(12)6-4-9/h3-6H,7-8,12H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=MXBCQLLLJGRMJI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 121 °C | CAS Common Chemistry |
| Name | Benzoic acid, 4-amino-, 2-(dimethylamino)ethyl ester | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 55.56 Ų | RDKit |
| 55.33 Ų | chempirical lib | |
| LogP | 0.9871999999999996 | RDKit |
| 0.9872 | RDKit | |
| Molar Refractivity | 59.69090000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3636 | RDKit |
| 0.36 | chempirical lib | |
| Exact Mass | 208.121177752 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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200 ppm
180
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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 = 208.26 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H16N2O2.
