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Adiphenine Hydrochloride
CAS: 50-42-0 | C20H26ClNO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
50-42-0
Molecular Formula:
C20H26ClNO2
Molecular Mass:
347.89 g/mol
Names and Synonyms:
Adiphenine Hydrochloride
Benzeneacetic acid, α-phenyl-, 2-(diethylamino)ethyl ester, hydrochloride (1:1)
Acetic acid, diphenyl-, 2-(diethylamino)ethyl ester hydrochloride
Benzeneacetic acid, α-phenyl-, 2-(diethylamino)ethyl ester, hydrochloride
Adiphenine hydrochloride
2-Diethylaminoethyl diphenylacetate hydrochloride
Difacil hydrochloride
Diphacil hydrochloride
Patrovina
Sentiv
Spasnil
Trasentine hydrochloride
Spasmolytin hydrochloride
Adifenin hydrochloride
Adiphen hydrochloride
Spasmolytin
Trasentin hydrochloride
Vegantin
β-Diethylaminoethyl diphenylacetate hydrochloride
NSC 129224
Identifiers:
SMILES:
CCN(CC)CCOC(=O)C(c1ccccc1)c1ccccc1.Cl
InChI:
InChI=1S/C20H25NO2.ClH/c1-3-21(4-2)15-16-23-20(22)19(17-11-7-5-8-12-17)18-13-9-6-10-14-18;/h5-14,19H,3-4,15-16H2,1-2H3;1H
Key Properties
Melting Point
113.5 °C
CAS Common Chemistry
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 | 347.89 g/mol | CAS Common Chemistry |
| 347.886 g/mol | RDKit | |
| 347.165206752 g/mol | RDKit | |
| Canonical SMILES | Cl.O=C(OCCN(CC)CC)C(C=1C=CC=CC1)C=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C20H25NO2.ClH/c1-3-21(4-2)15-16-23-20(22)19(17-11-7-5-8-12-17)18-13-9-6-10-14-18;/h5-14,19H,3-4,15-16H2,1-2H3;1H | CAS Common Chemistry |
| InChI Key | InChIKey=LKPINBXAWIMZCG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 113.5 °C | CAS Common Chemistry |
| Name | Adiphenine hydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 24 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 29.54 Ų | RDKit |
| LogP | 4.125300000000005 | RDKit |
| Molar Refractivity | 100.72200000000005 | RDKit |
