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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
Names and Synonyms:
Benzoic Acid, 4-Amino-, 2-(Dimethylamino)Ethyl Ester
Benzoic acid, 4-amino-, 2-(dimethylamino)ethyl ester
Benzoic acid, p-amino-, 2-(dimethylamino)ethyl ester
Ethanol, 2-dimethylamino-, p-aminobenzoate
(Dimethylamino)ethyl p-aminobenzoate
2-(Dimethylamino)ethyl 4-aminobenzoate
Dimethylprocaine
NSC 25247
Identifiers:
SMILES:
CN(C)CCOC(=O)c1ccc(N)cc1
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
Key Properties
Melting Point
121 °C
CAS Common Chemistry
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 | 208.26 g/mol | CAS Common Chemistry |
| 208.261 g/mol | RDKit | |
| 208.121177752 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 |
| LogP | 0.9871999999999996 | RDKit |
| Molar Refractivity | 59.69090000000003 | RDKit |
