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Molecule
1-(3-Methylphenyl)Piperazine
CAS: 41186-03-2 · C11H16N2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 41186-03-2
- Molecular Formula
- C11H16N2
- Molecular Mass
- 176.26 g/mol
Identifiers
CAS Registry Number
41186-03-2
SMILES
Cc1cccc(N2CCNCC2)c1
InChI Key
JIWHIRLNKIUYSM-UHFFFAOYSA-N
InChI
InChI=1S/C11H16N2/c1-10-3-2-4-11(9-10)13-7-5-12-6-8-13/h2-4,9,12H,5-8H2,1H3
Names and Synonyms
- 1-(3-Methylphenyl)Piperazine Systematic Name
- 4-(3-Methylphenyl)piperazine Synonym
- Piperazine, 1-(3-methylphenyl)- Synonym
- 1-(3-Methylphenyl)piperazine Synonym
- 1-m-Tolylpiperazine Synonym
- 1-(3-Tolyl)piperazine Synonym
- N-(3-Methylphenyl)piperazine Synonym
- N-m-Tolylpiperazine Synonym
- N-(3-Tolyl)piperazine Synonym
- 1-(m-Methylphenyl)piperazine Synonym
- NSC 150848 Synonym
- NSC 184825 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=C(C=C(C1)C)N2CCNCC2 | CAS Common Chemistry |
| InChI | InChI=1S/C11H16N2/c1-10-3-2-4-11(9-10)13-7-5-12-6-8-13/h2-4,9,12H,5-8H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=JIWHIRLNKIUYSM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 125-128 °C | CAS Common Chemistry |
| Name | 1-(3-Methylphenyl)piperazine | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 15.27 Ų | RDKit |
| 15.04 Ų | chempirical lib | |
| LogP | 1.40462 | RDKit |
| 1.4046 | RDKit | |
| Molar Refractivity | 56.26170000000003 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 | 138-140 °C @ 10 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
160
140
120
100
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40
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.
