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Molecule
Adiphenine Hydrochloride
CAS: 50-42-0 · C20H26ClNO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 50-42-0
- Molecular Formula
- C20H26ClNO2
- Molecular Mass
- 347.89 g/mol
Identifiers
CAS Registry Number
50-42-0
SMILES
CCN(CC)CCOC(=O)C(c1ccccc1)c1ccccc1.Cl
InChI Key
LKPINBXAWIMZCG-UHFFFAOYSA-N
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
Names and Synonyms
- Adiphenine Hydrochloride Common Name
- Benzeneacetic acid, α-phenyl-, 2-(diethylamino)ethyl ester, hydrochloride (1:1) Synonym
- Acetic acid, diphenyl-, 2-(diethylamino)ethyl ester hydrochloride Synonym
- Benzeneacetic acid, α-phenyl-, 2-(diethylamino)ethyl ester, hydrochloride Synonym
- Adiphenine hydrochloride Synonym
- 2-Diethylaminoethyl diphenylacetate hydrochloride Synonym
- Difacil hydrochloride Synonym
- Diphacil hydrochloride Synonym
- Patrovina Synonym
- Sentiv Synonym
- Spasnil Synonym
- Trasentine hydrochloride Synonym
- Spasmolytin hydrochloride Synonym
- Adifenin hydrochloride Synonym
- Adiphen hydrochloride Synonym
- Spasmolytin Synonym
- Trasentin hydrochloride Synonym
- Vegantin Synonym
- β-Diethylaminoethyl diphenylacetate hydrochloride Synonym
- NSC 129224 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 347.89 g/mol | CAS Common Chemistry |
| 347.886 g/mol | RDKit | |
| 347.883 g/mol | chempirical lib | |
| 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 |
| 29.31 Ų | chempirical lib | |
| LogP | 4.125300000000005 | RDKit |
| 4.1253 | RDKit | |
| Molar Refractivity | 100.72200000000005 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.35 | RDKit |
| Exact Mass | 347.165206752 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
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40
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 = 347.89 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C20H26ClNO2.
