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Molecule
1-(1-Naphthyl)Piperazine
CAS: 57536-86-4 · C14H16N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 57536-86-4
- Molecular Formula
- C14H16N2
- Molecular Mass
- 212.30 g/mol
Identifiers
CAS Registry Number
57536-86-4
SMILES
c1ccc2c(N3CCNCC3)cccc2c1
InChI Key
VNICFCQJUVFULD-UHFFFAOYSA-N
InChI
InChI=1S/C14H16N2/c1-2-6-13-12(4-1)5-3-7-14(13)16-10-8-15-9-11-16/h1-7,15H,8-11H2
Names and Synonyms
- 1-(1-Naphthyl)Piperazine Systematic Name
- Piperazine, 1-(1-naphthalenyl)- Synonym
- 1-(1-Naphthalenyl)piperazine Synonym
- 1-(1-Naphthyl)piperazine Synonym
- 1-α-Naphthylpiperazine Synonym
- N-(1-Naphthyl)piperazine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 212.30 g/mol | CAS Common Chemistry |
| 212.296 g/mol | RDKit | |
| Canonical SMILES | C=1C=CC2=C(C1)C=CC=C2N3CCNCC3 | CAS Common Chemistry |
| InChI | InChI=1S/C14H16N2/c1-2-6-13-12(4-1)5-3-7-14(13)16-10-8-15-9-11-16/h1-7,15H,8-11H2 | CAS Common Chemistry |
| InChI Key | InChIKey=VNICFCQJUVFULD-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-(1-Naphthyl)piperazine | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 15.27 Ų | RDKit |
| 15.04 Ų | chempirical lib | |
| LogP | 2.2494000000000005 | RDKit |
| 2.2494 | RDKit | |
| 2.47 | chempirical lib | |
| Molar Refractivity | 69.03070000000002 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2857 | RDKit |
| 0.29 | chempirical lib | |
| Exact Mass | 212.131348512 g/mol | RDKit |
| Boiling Point | 144-147 °C @ 1 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 |
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200 ppm
180
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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.
External Resources
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MW = 212.30 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C14H16N2.
