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1-Piperonylpiperazine
CAS: 32231-06-4 | C12H16N2O2
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
32231-06-4
Molecular Formula:
C12H16N2O2
Molecular Mass:
220.27 g/mol
Names and Synonyms:
1-Piperonylpiperazine
Piperazine, 1-(1,3-benzodioxol-5-ylmethyl)-
Piperazine, 1-piperonyl-
1-(1,3-Benzodioxol-5-ylmethyl)piperazine
N-(3,4-Methylenedioxybenzyl)piperazine
1-Piperonylpiperazine
1-(3,4-Methylenedioxybenzyl)piperazine
N-Piperonylpiperazine
5-(Piperazinomethyl)-1,3-benzodioxole
1-(4-Piperonyl)piperazine
1-(Benzo[1,3]dioxol-5-ylmethyl)piperazine
1-(3,4-Methylenedioxyphenylmethyl)piperazine
1-(1,3-Benzodioxolan-5-ylmethyl)piperazine
1-(Benzodioxol-5-ylmethyl)piperazine
4-[(Benzodioxol-5-yl)methyl]piperazine
4-(4-Piperonyl)piperazine
4-[(1,3-Benzodioxol-5-yl)methyl]piperazine
N-[(1,3-Benzodioxol-5-yl)methyl]piperazine
1-[(2H-1,3-Benzodioxol-5-yl)methyl]piperazine
1-[(Benzo[d][1,3]dioxol-5-yl)methyl]piperazine
1-[(1,3-Dioxaindan-5-yl)methyl]piperazine
Identifiers:
SMILES:
c1cc2c(cc1CN1CCNCC1)OCO2
InChI:
InChI=1S/C12H16N2O2/c1-2-11-12(16-9-15-11)7-10(1)8-14-5-3-13-4-6-14/h1-2,7,13H,3-6,8-9H2
Key Properties
Boiling Point
147-149 °C @ Press: 2 Torr
CAS Common Chemistry
Melting Point
97-102 °C
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 | 220.27 g/mol | CAS Common Chemistry |
| 220.27199999999996 g/mol | RDKit | |
| 220.121177752 g/mol | RDKit | |
| Boiling Point | 147-149 °C @ Press: 2 Torr | CAS Common Chemistry |
| Canonical SMILES | O1C2=CC=C(C=C2OC1)CN3CCNCC3 | CAS Common Chemistry |
| InChI | InChI=1S/C12H16N2O2/c1-2-11-12(16-9-15-11)7-10(1)8-14-5-3-13-4-6-14/h1-2,7,13H,3-6,8-9H2 | CAS Common Chemistry |
| InChI Key | InChIKey=NBOOZXVYXHATOW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 97-102 °C | CAS Common Chemistry |
| Name | 1-Piperonylpiperazine | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 33.730000000000004 Ų | RDKit |
| LogP | 0.8204999999999996 | RDKit |
| Molar Refractivity | 60.711700000000036 | RDKit |
