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Molecule
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
Identifiers
CAS Registry Number
32231-06-4
SMILES
c1cc2c(cc1CN1CCNCC1)OCO2
InChI Key
NBOOZXVYXHATOW-UHFFFAOYSA-N
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
Names and Synonyms
- 1-Piperonylpiperazine Systematic Name
- Piperazine, 1-(1,3-benzodioxol-5-ylmethyl)- Synonym
- Piperazine, 1-piperonyl- Synonym
- 1-(1,3-Benzodioxol-5-ylmethyl)piperazine Synonym
- N-(3,4-Methylenedioxybenzyl)piperazine Synonym
- 1-Piperonylpiperazine Synonym
- 1-(3,4-Methylenedioxybenzyl)piperazine Synonym
- N-Piperonylpiperazine Synonym
- 5-(Piperazinomethyl)-1,3-benzodioxole Synonym
- 1-(4-Piperonyl)piperazine Synonym
- 1-(Benzo[1,3]dioxol-5-ylmethyl)piperazine Synonym
- 1-(3,4-Methylenedioxyphenylmethyl)piperazine Synonym
- 1-(1,3-Benzodioxolan-5-ylmethyl)piperazine Synonym
- 1-(Benzodioxol-5-ylmethyl)piperazine Synonym
- 4-[(Benzodioxol-5-yl)methyl]piperazine Synonym
- 4-(4-Piperonyl)piperazine Synonym
- 4-[(1,3-Benzodioxol-5-yl)methyl]piperazine Synonym
- N-[(1,3-Benzodioxol-5-yl)methyl]piperazine Synonym
- 1-[(2H-1,3-Benzodioxol-5-yl)methyl]piperazine Synonym
- 1-[(Benzo[d][1,3]dioxol-5-yl)methyl]piperazine Synonym
- 1-[(1,3-Dioxaindan-5-yl)methyl]piperazine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 220.27 g/mol | CAS Common Chemistry |
| 220.27199999999996 g/mol | RDKit | |
| 220.272 g/mol | RDKit | |
| 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 |
| 33.73 Ų | RDKit | |
| 33.5 Ų | chempirical lib | |
| LogP | 0.8204999999999996 | RDKit |
| 0.8205 | RDKit | |
| Molar Refractivity | 60.711700000000036 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 220.121177752 g/mol | RDKit |
| Boiling Point | 147-149 °C @ 2 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
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.
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MW = 220.27 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H16N2O2.
