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Benzoic Acid, 2-Amino-4,5-Bis(2-Methoxyethoxy)-, Ethyl Ester, Hydrochloride (1:1)
CAS: 183322-17-0 | C15H24ClNO6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
183322-17-0
Molecular Formula:
C15H24ClNO6
Molecular Mass:
349.81 g/mol
Names and Synonyms:
Benzoic Acid, 2-Amino-4,5-Bis(2-Methoxyethoxy)-, Ethyl Ester, Hydrochloride (1:1)
Benzoic acid, 2-amino-4,5-bis(2-methoxyethoxy)-, ethyl ester, hydrochloride (1:1)
Benzoic acid, 2-amino-4,5-bis(2-methoxyethoxy)-, ethyl ester, hydrochloride
2-Amino-4,5-bis(2-methoxyethoxy)benzoic acid ethyl ester hydrochloride
Identifiers:
SMILES:
CCOC(=O)c1cc(OCCOC)c(OCCOC)cc1N.Cl
InChI:
InChI=1S/C15H23NO6.ClH/c1-4-20-15(17)11-9-13(21-7-5-18-2)14(10-12(11)16)22-8-6-19-3;/h9-10H,4-8,16H2,1-3H3;1H
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 | 349.81 g/mol | CAS Common Chemistry |
| 349.811 g/mol | RDKit | |
| 349.12921516800003 g/mol | RDKit | |
| Canonical SMILES | Cl.O=C(OCC)C1=CC(OCCOC)=C(OCCOC)C=C1N | CAS Common Chemistry |
| InChI | InChI=1S/C15H23NO6.ClH/c1-4-20-15(17)11-9-13(21-7-5-18-2)14(10-12(11)16)22-8-6-19-3;/h9-10H,4-8,16H2,1-3H3;1H | CAS Common Chemistry |
| InChI Key | InChIKey=CVAXGYHQKOQSDV-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Benzoic acid, 2-amino-4,5-bis(2-methoxyethoxy)-, ethyl ester, hydrochloride (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 23 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 10 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 89.24000000000001 Ų | RDKit |
| LogP | 1.9177 | RDKit |
| Molar Refractivity | 88.80090000000004 | RDKit |
