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Molecule
1-(3-Methylbenzyl)Piperazine
CAS: 5321-48-2 · C12H18N2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 5321-48-2
- Molecular Formula
- C12H18N2
- Molecular Mass
- 190.29 g/mol
Identifiers
CAS Registry Number
5321-48-2
SMILES
Cc1cccc(CN2CCNCC2)c1
InChI Key
VTEOTZPEMDQENX-UHFFFAOYSA-N
InChI
InChI=1S/C12H18N2/c1-11-3-2-4-12(9-11)10-14-7-5-13-6-8-14/h2-4,9,13H,5-8,10H2,1H3
Names and Synonyms
- 1-(3-Methylbenzyl)Piperazine Synonym
- Piperazine, 1-[(3-methylphenyl)methyl]- Synonym
- Piperazine, 1-(m-methylbenzyl)- Synonym
- 1-[(3-Methylphenyl)methyl]piperazine Synonym
- 1-(3-Methylbenzyl)piperazine Synonym
- N-(m-Methylbenzyl)piperazine Synonym
- 1-(m-Methylbenzyl)piperazine Synonym
- NSC 30681 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 190.29 g/mol | CAS Common Chemistry |
| Canonical SMILES | C=1C=C(C=C(C1)CN2CCNCC2)C | CAS Common Chemistry |
| InChI | InChI=1S/C12H18N2/c1-11-3-2-4-12(9-11)10-14-7-5-13-6-8-14/h2-4,9,13H,5-8,10H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=VTEOTZPEMDQENX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 110 °C | CAS Common Chemistry |
| Name | 1-(3-Methylbenzyl)piperazine | CAS Common Chemistry |
| Heavy Atom Count | 14 | 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 |
| 15.04 Ų | chempirical lib | |
| LogP | 1.40022 | RDKit |
| 1.4002 | RDKit | |
| Molar Refractivity | 59.32570000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 190.146998576 g/mol | RDKit |
| Boiling Point | 120-121 °C @ 2 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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120
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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 = 190.29 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H18N2.
