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Benactyzine Hydrochloride
CAS: 57-37-4 | C20H26ClNO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
57-37-4
Molecular Formula:
C20H26ClNO3
Molecular Weight:
363.88500000000005 g/mol
Names and Synonyms:
Benactyzine Hydrochloride
Benzeneacetic acid, α-hydroxy-α-phenyl-, 2-(diethylamino)ethyl ester, hydrochloride (1:1)
Benzilic acid, 2-(diethylamino)ethyl ester hydrochloride
Benzeneacetic acid, α-hydroxy-α-phenyl-, 2-(diethylamino)ethyl ester, hydrochloride
Ethanol, 2-diethylamino-, benzilate-HCl
AY 5406-1
Amisyl
Amizyl
Amyzyl
Benactyzine hydrochloride
Cafron
Cevanol
β-Diethylaminoethyl benzilate hydrochloride
2-Diethylaminoethyl benzilate hydrochloride
2-Diethylaminoethyl diphenylglycolate hydrochloride
Lucidil
Nervacton
Nutinal
Parasan
Parpon
Phobex
Suavitil
Amizil
Benactyzine chloride
Aktozin
Amitakon
Arkadin
Benaktin
Valladon
Katron
Leucidil
Neuraktil
Neurobenzil
Nervatil
Parazan
Prokalm
Stoikon
Tranquillin
Fobex
Cedad
AY 5406
Destendo
Valladan
Procalm
Win 5606
Ibiotyzil
Arcadine
Neuroleptone
Actozine
Identifiers:
SMILES:
CCN(CC)CCOC(=O)C(O)(c1ccccc1)c1ccccc1.Cl
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
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 363.89 g/mol | Legacy Database |
| cas-canonical-smile | Cl.O=C(OCCN(CC)CC)C(O)(C=1C=CC=CC1)C=2C=CC=CC2 None | Legacy Database |
| cas-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 None | Legacy Database |
| cas-inchi-key | InChIKey=ZCEHOOLYWQBGQO-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 177-178 °C None | Legacy Database |
| cas-name | Benactyzine hydrochloride None | Legacy Database |
| LogP | 3.2293000000000025 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 363.88500000000005 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 363.160121372 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 25 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 4 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 8 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 2 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 49.769999999999996 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 101.87780000000004 | RDKit |
