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Molecule
1-[2-(3,4-Dimethoxyphenyl)Ethyl]-4-(3-Phenylpropyl)Piperazine Hydrochloride (1:2)
CAS: 165377-44-6 · C23H34Cl2N2O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 165377-44-6
- Molecular Formula
- C23H34Cl2N2O2
- Molecular Mass
- 441.44 g/mol
Identifiers
CAS Registry Number
165377-44-6
SMILES
COc1ccc(CCN2CCN(CCCc3ccccc3)CC2)cc1OC.Cl.Cl
InChI Key
XWOXAKBQEMQMFH-UHFFFAOYSA-N
InChI
InChI=1S/C23H32N2O2.2ClH/c1-26-22-11-10-21(19-23(22)27-2)12-14-25-17-15-24(16-18-25)13-6-9-20-7-4-3-5-8-20;;/h3-5,7-8,10-11,19H,6,9,12-18H2,1-2H3;2*1H
Names and Synonyms
- 1-[2-(3,4-Dimethoxyphenyl)Ethyl]-4-(3-Phenylpropyl)Piperazine Hydrochloride (1:2) Systematic Name
- Piperazine, 1-[2-(3,4-dimethoxyphenyl)ethyl]-4-(3-phenylpropyl)-, hydrochloride (1:2) Synonym
- Piperazine, 1-[2-(3,4-dimethoxyphenyl)ethyl]-4-(3-phenylpropyl)-, dihydrochloride Synonym
- 1-[2-(3,4-Dimethoxyphenyl)ethyl]-4-(3-phenylpropyl)piperazine hydrochloride (1:2) Synonym
- SA 4503 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 441.44 g/mol | CAS Common Chemistry |
| 441.44300000000015 g/mol | RDKit | |
| 441.443 g/mol | RDKit | |
| 441.437 g/mol | chempirical lib | |
| Canonical SMILES | Cl.O(C1=CC=C(C=C1OC)CCN2CCN(CC2)CCCC=3C=CC=CC3)C | CAS Common Chemistry |
| InChI | InChI=1S/C23H32N2O2.2ClH/c1-26-22-11-10-21(19-23(22)27-2)12-14-25-17-15-24(16-18-25)13-6-9-20-7-4-3-5-8-20;;/h3-5,7-8,10-11,19H,6,9,12-18H2,1-2H3;2*1H | CAS Common Chemistry |
| InChI Key | InChIKey=XWOXAKBQEMQMFH-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-[2-(3,4-Dimethoxyphenyl)ethyl]-4-(3-phenylpropyl)piperazine hydrochloride (1:2) | CAS Common Chemistry |
| Heavy Atom Count | 29 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 9 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 24.94 Ų | RDKit |
| 24.48 Ų | chempirical lib | |
| LogP | 4.340300000000006 | RDKit |
| 4.3403 | RDKit | |
| Molar Refractivity | 125.38900000000005 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4783 | RDKit |
| 0.48 | chempirical lib | |
| Exact Mass | 440.1997336879999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
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MW = 441.44 g/mol. Edit any field — others recompute live.
