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Molecule
2-[2-[4-(Diphenylmethyl)-1-Piperazinyl]Ethoxy]Ethanol
CAS: 3733-63-9 · C21H28N2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 3733-63-9
- Molecular Formula
- C21H28N2O2
- Molecular Mass
- 340.47 g/mol
Identifiers
CAS Registry Number
3733-63-9
SMILES
OCCOCCN1CCN(C(c2ccccc2)c2ccccc2)CC1
InChI Key
OXBBIHZWNDPBMQ-UHFFFAOYSA-N
InChI
InChI=1S/C21H28N2O2/c24-16-18-25-17-15-22-11-13-23(14-12-22)21(19-7-3-1-4-8-19)20-9-5-2-6-10-20/h1-10,21,24H,11-18H2
Names and Synonyms
- 2-[2-[4-(Diphenylmethyl)-1-Piperazinyl]Ethoxy]Ethanol Systematic Name
- Ethanol, 2-[2-[4-(diphenylmethyl)-1-piperazinyl]ethoxy]- Synonym
- 2-[2-[4-(Diphenylmethyl)-1-piperazinyl]ethoxy]ethanol Synonym
- UCB 1402 Synonym
- Decloxizine Synonym
- NSC 289116 Synonym
- 2-[2-(4-Benzhydrylpiperazin-1-yl)ethoxy]ethanol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 340.47 g/mol | CAS Common Chemistry |
| 340.46700000000016 g/mol | RDKit | |
| 340.467 g/mol | RDKit | |
| Boiling Point | 185 °C @ Press: 5 x 10-3 Torr | CAS Common Chemistry |
| Canonical SMILES | OCCOCCN1CCN(CC1)C(C=2C=CC=CC2)C=3C=CC=CC3 | CAS Common Chemistry |
| InChI | InChI=1S/C21H28N2O2/c24-16-18-25-17-15-22-11-13-23(14-12-22)21(19-7-3-1-4-8-19)20-9-5-2-6-10-20/h1-10,21,24H,11-18H2 | CAS Common Chemistry |
| InChI Key | InChIKey=OXBBIHZWNDPBMQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-[2-[4-(Diphenylmethyl)-1-piperazinyl]ethoxy]ethanol | CAS Common Chemistry |
| Heavy Atom Count | 25 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 35.940000000000005 Ų | RDKit |
| 35.94 Ų | RDKit | |
| 35.48 Ų | chempirical lib | |
| LogP | 2.4025 | RDKit |
| Molar Refractivity | 100.64480000000006 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4286 | RDKit |
| 0.43 | chempirical lib | |
| Exact Mass | 340.215078136 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| 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 = 340.47 g/mol. Edit any field — others recompute live.
