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Molecule
1-(2-Phenylethyl)Piperazine
CAS: 5321-49-3 · C12H18N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 5321-49-3
- Molecular Formula
- C12H18N2
- Molecular Mass
- 190.29 g/mol
Identifiers
CAS Registry Number
5321-49-3
SMILES
c1ccc(CCN2CCNCC2)cc1
InChI Key
LKUAPSRIYZLAAO-UHFFFAOYSA-N
InChI
InChI=1S/C12H18N2/c1-2-4-12(5-3-1)6-9-14-10-7-13-8-11-14/h1-5,13H,6-11H2
Names and Synonyms
- 1-(2-Phenylethyl)Piperazine Synonym
- Piperazine, 1-(2-phenylethyl)- Synonym
- Piperazine, 1-phenethyl- Synonym
- 1-(2-Phenylethyl)piperazine Synonym
- 1-Phenethylpiperazine Synonym
- N-(β-Phenylethyl)piperazine Synonym
- N-Phenethylpiperazine Synonym
- 4-Phenethylpiperazine Synonym
- N-(2-Phenylethyl)piperazine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 190.29 g/mol | CAS Common Chemistry |
| Canonical SMILES | C=1C=CC(=CC1)CCN2CCNCC2 | CAS Common Chemistry |
| InChI | InChI=1S/C12H18N2/c1-2-4-12(5-3-1)6-9-14-10-7-13-8-11-14/h1-5,13H,6-11H2 | CAS Common Chemistry |
| InChI Key | InChIKey=LKUAPSRIYZLAAO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 156 °C | CAS Common Chemistry |
| Name | 1-(2-Phenylethyl)piperazine | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 15.27 Ų | RDKit |
| 15.04 Ų | chempirical lib | |
| LogP | 1.1342999999999996 | RDKit |
| 1.1343 | RDKit | |
| Molar Refractivity | 59.455700000000036 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 190.146998576 g/mol | RDKit |
| Boiling Point | 156-158 °C @ 10 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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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.
External Resources
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MW = 190.29 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H18N2.
