Back to Search
Diphenidol Hydrochloride
CAS: 3254-89-5 | C21H28ClNO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3254-89-5
Molecular Formula:
C21H28ClNO
Molecular Mass:
345.91 g/mol
Names and Synonyms:
Diphenidol Hydrochloride
1-Piperidinebutanol, α,α-diphenyl-, hydrochloride (1:1)
1-Piperidinebutanol, α,α-diphenyl-, hydrochloride
Diphenidol hydrochloride
Ansmin
Cefadol
Vontrol
Difenidolin
Tenesdol
SKF 478A
Wansar
Satanolon
Mecalmin
Pineroro
Celmidol
Maniol
Difenidol hydrochloride
1,1-Diphenyl-4-(piperidin-1-yl)butan-1-ol hydrochloride
Identifiers:
SMILES:
Cl.OC(CCCN1CCCCC1)(c1ccccc1)c1ccccc1
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
Key Properties
Melting Point
212-214 °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 | 345.91 g/mol | CAS Common Chemistry |
| 345.91400000000004 g/mol | RDKit | |
| 345.185942196 g/mol | RDKit | |
| 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 |
| LogP | 4.610400000000004 | RDKit |
| Molar Refractivity | 102.65580000000004 | RDKit |
