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Molecule
1-Benzylpiperazine
CAS: 2759-28-6 · C11H16N2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2759-28-6
- Molecular Formula
- C11H16N2
- Molecular Mass
- 176.26 g/mol
Identifiers
CAS Registry Number
2759-28-6
SMILES
c1ccc(CN2CCNCC2)cc1
InChI Key
IQXXEPZFOOTTBA-UHFFFAOYSA-N
InChI
InChI=1S/C11H16N2/c1-2-4-11(5-3-1)10-13-8-6-12-7-9-13/h1-5,12H,6-10H2
Names and Synonyms
- 1-Benzylpiperazine Systematic Name
- Piperazine, 1-(phenylmethyl)- Synonym
- Piperazine, 1-benzyl- Synonym
- 1-(Phenylmethyl)piperazine Synonym
- 1-Benzylpiperazine Synonym
- 4-Benzylpiperazine Synonym
- Benzylpiperazine Synonym
- N-Benzylpiperazine Synonym
- N-(Phenylmethyl)piperazine Synonym
- NSC 40889 Synonym
- NSC 44502 Synonym
- 4-(Phenylmethyl)piperazine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 176.26 g/mol | CAS Common Chemistry |
| 176.263 g/mol | RDKit | |
| Canonical SMILES | C=1C=CC(=CC1)CN2CCNCC2 | CAS Common Chemistry |
| InChI | InChI=1S/C11H16N2/c1-2-4-11(5-3-1)10-13-8-6-12-7-9-13/h1-5,12H,6-10H2 | CAS Common Chemistry |
| InChI Key | InChIKey=IQXXEPZFOOTTBA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 236-237 °C @ Solvent: Methanol | CAS Common Chemistry |
| Name | 1-Benzylpiperazine | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 15.27 Ų | RDKit |
| 15.04 Ų | chempirical lib | |
| LogP | 1.0917999999999999 | RDKit |
| 1.0918 | RDKit | |
| Molar Refractivity | 54.58870000000003 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 |
| Boiling Point | 128-135 °C @ 6 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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20
0 ppm
| 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 = 176.26 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H16N2.
