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Benzoic Acid, 4-(Acetylamino)-, Compd. With 1-(Dimethylamino)-2-Propanol (1:1)
CAS: 61990-51-0 | C14H22N2O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
61990-51-0
Molecular Formula:
C14H22N2O4
Molecular Mass:
282.34 g/mol
Names and Synonyms:
Benzoic Acid, 4-(Acetylamino)-, Compd. With 1-(Dimethylamino)-2-Propanol (1:1)
Benzoic acid, 4-(acetylamino)-, compd. with 1-(dimethylamino)-2-propanol (1:1)
2-Propanol, 1-(dimethylamino)-, 4-(acetylamino)benzoate (salt)
Dimepranol acedoben
NSC 59001
Identifiers:
SMILES:
CC(O)=Nc1ccc(C(=O)O)cc1.CC(O)CN(C)C
InChI:
InChI=1S/C9H9NO3.C5H13NO/c1-6(11)10-8-4-2-7(3-5-8)9(12)13;1-5(7)4-6(2)3/h2-5H,1H3,(H,10,11)(H,12,13);5,7H,4H2,1-3H3
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 | 282.34 g/mol | CAS Common Chemistry |
| 282.34000000000003 g/mol | RDKit | |
| 282.157957184 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=CC=C(C=C1)NC(=O)C.OC(C)CN(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H9NO3.C5H13NO/c1-6(11)10-8-4-2-7(3-5-8)9(12)13;1-5(7)4-6(2)3/h2-5H,1H3,(H,10,11)(H,12,13);5,7H,4H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=FJFQBKRMSCKTSE-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Benzoic acid, 4-(acetylamino)-, compd. with 1-(dimethylamino)-2-propanol (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 93.36 Ų | RDKit |
| LogP | 1.9215 | RDKit |
| Molar Refractivity | 79.03390000000003 | RDKit |
