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Molecule
1-Methyl-3-Phenylpiperazine
CAS: 5271-27-2 · C11H16N2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 5271-27-2
- Molecular Formula
- C11H16N2
- Molecular Mass
- 176.26 g/mol
Identifiers
CAS Registry Number
5271-27-2
SMILES
CN1CCNC(c2ccccc2)C1
InChI Key
IRMBVBDXXYXPEW-UHFFFAOYSA-N
InChI
InChI=1S/C11H16N2/c1-13-8-7-12-11(9-13)10-5-3-2-4-6-10/h2-6,11-12H,7-9H2,1H3
Names and Synonyms
- 1-Methyl-3-Phenylpiperazine Synonym
- Piperazine, 1-methyl-3-phenyl- Synonym
- 1-Methyl-3-phenylpiperazine Synonym
- (±)-3-Phenyl-1-methylpiperazine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 176.26 g/mol | CAS Common Chemistry |
| 176.26299999999998 g/mol | RDKit | |
| 176.263 g/mol | RDKit | |
| Canonical SMILES | C=1C=CC(=CC1)C2NCCN(C)C2 | CAS Common Chemistry |
| InChI | InChI=1S/C11H16N2/c1-13-8-7-12-11(9-13)10-5-3-2-4-6-10/h2-6,11-12H,7-9H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=IRMBVBDXXYXPEW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 58-60 °C | CAS Common Chemistry |
| Name | 1-Methyl-3-phenylpiperazine | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 15.27 Ų | RDKit |
| 15.04 Ų | chempirical lib | |
| LogP | 1.2626999999999997 | RDKit |
| 1.2627 | RDKit | |
| Molar Refractivity | 54.68270000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4545 | RDKit |
| 0.45 | chempirical lib | |
| Exact Mass | 176.131348512 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 176.26 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H16N2.
