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1-Benzylpiperazine
CAS: 2759-28-6 | C11H16N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2759-28-6
Molecular Formula:
C11H16N2
Molecular Mass:
176.26 g/mol
Names and Synonyms:
1-Benzylpiperazine
Piperazine, 1-(phenylmethyl)-
Piperazine, 1-benzyl-
1-(Phenylmethyl)piperazine
1-Benzylpiperazine
4-Benzylpiperazine
Benzylpiperazine
N-Benzylpiperazine
N-(Phenylmethyl)piperazine
NSC 40889
NSC 44502
4-(Phenylmethyl)piperazine
Identifiers:
SMILES:
c1ccc(CN2CCNCC2)cc1
InChI:
InChI=1S/C11H16N2/c1-2-4-11(5-3-1)10-13-8-6-12-7-9-13/h1-5,12H,6-10H2
Key Properties
Boiling Point
128-135 °C @ Press: 6 Torr
CAS Common Chemistry
Melting Point
236-237 °C @ Solvent: Methanol
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 176.26 g/mol | CAS Common Chemistry |
| 176.263 g/mol | RDKit | |
| 176.131348512 g/mol | RDKit | |
| Boiling Point | 128-135 °C @ Press: 6 Torr | CAS Common Chemistry |
| 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 |
| LogP | 1.0917999999999999 | RDKit |
| Molar Refractivity | 54.58870000000003 | RDKit |
