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Molecule
Benactyzine Hydrochloride
CAS: 57-37-4 · C20H26ClNO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 57-37-4
- Molecular Formula
- C20H26ClNO3
- Molecular Mass
- 363.89 g/mol
Identifiers
CAS Registry Number
57-37-4
SMILES
CCN(CC)CCOC(=O)C(O)(c1ccccc1)c1ccccc1.Cl
InChI Key
ZCEHOOLYWQBGQO-UHFFFAOYSA-N
InChI
InChI=1S/C20H25NO3.ClH/c1-3-21(4-2)15-16-24-19(22)20(23,17-11-7-5-8-12-17)18-13-9-6-10-14-18;/h5-14,23H,3-4,15-16H2,1-2H3;1H
Names and Synonyms
- Benactyzine Hydrochloride Synonym
- Benzeneacetic acid, α-hydroxy-α-phenyl-, 2-(diethylamino)ethyl ester, hydrochloride (1:1) Synonym
- Benzilic acid, 2-(diethylamino)ethyl ester hydrochloride Synonym
- Benzeneacetic acid, α-hydroxy-α-phenyl-, 2-(diethylamino)ethyl ester, hydrochloride Synonym
- Ethanol, 2-diethylamino-, benzilate-HCl Synonym
- AY 5406-1 Synonym
- Amisyl Synonym
- Amizyl Synonym
- Amyzyl Synonym
- Benactyzine hydrochloride Synonym
- Cafron Synonym
- Cevanol Synonym
- β-Diethylaminoethyl benzilate hydrochloride Synonym
- 2-Diethylaminoethyl benzilate hydrochloride Synonym
- 2-Diethylaminoethyl diphenylglycolate hydrochloride Synonym
- Lucidil Synonym
- Nervacton Synonym
- Nutinal Synonym
- Parasan Synonym
- Parpon Synonym
- Phobex Synonym
- Suavitil Synonym
- Amizil Synonym
- Benactyzine chloride Synonym
- Aktozin Synonym
- Amitakon Synonym
- Arkadin Synonym
- Benaktin Synonym
- Valladon Synonym
- Katron Synonym
- Leucidil Synonym
- Neuraktil Synonym
- Neurobenzil Synonym
- Nervatil Synonym
- Parazan Synonym
- Prokalm Synonym
- Stoikon Synonym
- Tranquillin Synonym
- Fobex Synonym
- Cedad Synonym
- AY 5406 Synonym
- Destendo Synonym
- Valladan Synonym
- Procalm Synonym
- Win 5606 Synonym
- Ibiotyzil Synonym
- Arcadine Synonym
- Neuroleptone Synonym
- Actozine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 363.89 g/mol | CAS Common Chemistry |
| 363.88500000000005 g/mol | RDKit | |
| 363.885 g/mol | RDKit | |
| 363.882 g/mol | chempirical lib | |
| Canonical SMILES | Cl.O=C(OCCN(CC)CC)C(O)(C=1C=CC=CC1)C=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C20H25NO3.ClH/c1-3-21(4-2)15-16-24-19(22)20(23,17-11-7-5-8-12-17)18-13-9-6-10-14-18;/h5-14,23H,3-4,15-16H2,1-2H3;1H | CAS Common Chemistry |
| InChI Key | InChIKey=ZCEHOOLYWQBGQO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 177-178 °C | CAS Common Chemistry |
| Name | Benactyzine hydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 25 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 49.769999999999996 Ų | RDKit |
| 49.77 Ų | RDKit | |
| 49.54 Ų | chempirical lib | |
| LogP | 3.2293000000000025 | RDKit |
| 3.2293 | RDKit | |
| Molar Refractivity | 101.87780000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.35 | RDKit |
| Exact Mass | 363.160121372 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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20
0 ppm
| 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.
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MW = 363.89 g/mol. Edit any field — others recompute live.
