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Molecule
Diphenidol Hydrochloride
CAS: 3254-89-5 · C21H28ClNO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 3254-89-5
- Molecular Formula
- C21H28ClNO
- Molecular Mass
- 345.91 g/mol
Identifiers
CAS Registry Number
3254-89-5
SMILES
Cl.OC(CCCN1CCCCC1)(c1ccccc1)c1ccccc1
InChI Key
AVZIYZHXZAYGJS-UHFFFAOYSA-N
InChI
InChI=1S/C21H27NO.ClH/c23-21(19-11-4-1-5-12-19,20-13-6-2-7-14-20)15-10-18-22-16-8-3-9-17-22;/h1-2,4-7,11-14,23H,3,8-10,15-18H2;1H
Names and Synonyms
- Diphenidol Hydrochloride Common Name
- 1-Piperidinebutanol, α,α-diphenyl-, hydrochloride (1:1) Synonym
- 1-Piperidinebutanol, α,α-diphenyl-, hydrochloride Synonym
- Diphenidol hydrochloride Synonym
- Ansmin Synonym
- Cefadol Synonym
- Vontrol Synonym
- Difenidolin Synonym
- Tenesdol Synonym
- SKF 478A Synonym
- Wansar Synonym
- Satanolon Synonym
- Mecalmin Synonym
- Pineroro Synonym
- Celmidol Synonym
- Maniol Synonym
- Difenidol hydrochloride Synonym
- 1,1-Diphenyl-4-(piperidin-1-yl)butan-1-ol hydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 345.91 g/mol | CAS Common Chemistry |
| 345.91400000000004 g/mol | RDKit | |
| 345.914 g/mol | RDKit | |
| 345.911 g/mol | chempirical lib | |
| Canonical SMILES | Cl.OC(C=1C=CC=CC1)(C=2C=CC=CC2)CCCN3CCCCC3 | CAS Common Chemistry |
| InChI | InChI=1S/C21H27NO.ClH/c23-21(19-11-4-1-5-12-19,20-13-6-2-7-14-20)15-10-18-22-16-8-3-9-17-22;/h1-2,4-7,11-14,23H,3,8-10,15-18H2;1H | CAS Common Chemistry |
| InChI Key | InChIKey=AVZIYZHXZAYGJS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 212-214 °C | CAS Common Chemistry |
| Name | Diphenidol hydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 24 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 23.47 Ų | RDKit |
| 23.24 Ų | chempirical lib | |
| LogP | 4.610400000000004 | RDKit |
| 4.6104 | RDKit | |
| Molar Refractivity | 102.65580000000004 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4286 | RDKit |
| 0.43 | chempirical lib | |
| Exact Mass | 345.185942196 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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.
External Resources
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MW = 345.91 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C21H28ClNO.
