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Molecule
Donormil
CAS: 562-10-7 · C21H28N2O5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 562-10-7
- Molecular Formula
- C21H28N2O5
- Molecular Mass
- 388.46 g/mol
Identifiers
CAS Registry Number
562-10-7
SMILES
CN(C)CCOC(C)(c1ccccc1)c1ccccn1.O=C(O)CCC(=O)O
InChI Key
KBAUFVUYFNWQFM-UHFFFAOYSA-N
InChI
InChI=1S/C17H22N2O.C4H6O4/c1-17(20-14-13-19(2)3,15-9-5-4-6-10-15)16-11-7-8-12-18-16;5-3(6)1-2-4(7)8/h4-12H,13-14H2,1-3H3;1-2H2,(H,5,6)(H,7,8)
Names and Synonyms
- Donormil Synonym
- Meraprina Synonym
- Butanedioic acid, compd. with N,N-dimethyl-2-[1-phenyl-1-(2-pyridinyl)ethoxy]ethanamine (1:1) Synonym
- Succinic acid, compd. with 2-[α-[2-(dimethylamino)ethoxy]-α-methylbenzyl]pyridine (1:1) Synonym
- Pyridine, 2-[α-[2-(dimethylamino)ethoxy]-α-methylbenzyl]-, succinate (1:1) Synonym
- Ethanamine, N,N-dimethyl-2-[1-phenyl-1-(2-pyridinyl)ethoxy]-, butanedioate (1:1) Synonym
- Decapryn succinate (1:1) Synonym
- 2-[α-(2-Dimethylaminoethoxy)-α-methylbenzyl]pyridine succinate (1:1) Synonym
- Decapryn Synonym
- Unisom Synonym
- Hoggar N Synonym
- Decapryn succinate Synonym
- Alsodorm Synonym
- Gittalun Synonym
- Sedaplus Synonym
- 2-[α-(2-Dimethylaminoethoxy)-α-methylbenzyl]pyridine succinate Synonym
- Decamium Synonym
- Doxised Synonym
- Mereprine Synonym
- NSC 74772 Synonym
- Donormil Synonym
- Donormyl Synonym
- Dormidina Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 388.46 g/mol | CAS Common Chemistry |
| 388.4640000000002 g/mol | RDKit | |
| 388.464 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CCC(=O)O.N=1C=CC=CC1C(OCCN(C)C)(C=2C=CC=CC2)C | CAS Common Chemistry |
| InChI | InChI=1S/C17H22N2O.C4H6O4/c1-17(20-14-13-19(2)3,15-9-5-4-6-10-15)16-11-7-8-12-18-16;5-3(6)1-2-4(7)8/h4-12H,13-14H2,1-3H3;1-2H2,(H,5,6)(H,7,8) | CAS Common Chemistry |
| InChI Key | InChIKey=KBAUFVUYFNWQFM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 100-104 °C | CAS Common Chemistry |
| Name | Donormil | CAS Common Chemistry |
| Heavy Atom Count | 28 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 9 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 99.96 Ų | RDKit |
| 99.2 Ų | chempirical lib | |
| LogP | 2.8591000000000006 | RDKit |
| 2.8591 | RDKit | |
| Molar Refractivity | 106.1446000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.381 | RDKit |
| 0.38 | chempirical lib | |
| Exact Mass | 388.1998219959999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
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MW = 388.46 g/mol. Edit any field — others recompute live.
