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1-(3-Methylbenzyl)Piperazine
CAS: 5321-48-2 | C12H18N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
5321-48-2
Molecular Formula:
C12H18N2
Molecular Mass:
190.29 g/mol
Names and Synonyms:
1-(3-Methylbenzyl)Piperazine
Piperazine, 1-[(3-methylphenyl)methyl]-
Piperazine, 1-(m-methylbenzyl)-
1-[(3-Methylphenyl)methyl]piperazine
1-(3-Methylbenzyl)piperazine
N-(m-Methylbenzyl)piperazine
1-(m-Methylbenzyl)piperazine
NSC 30681
Identifiers:
SMILES:
Cc1cccc(CN2CCNCC2)c1
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
Key Properties
Boiling Point
120-121 °C @ Press: 2 Torr
CAS Common Chemistry
Melting Point
110 °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 | 190.29 g/mol | CAS Common Chemistry |
| 190.146998576 g/mol | RDKit | |
| Boiling Point | 120-121 °C @ Press: 2 Torr | 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 |
| LogP | 1.40022 | RDKit |
| Molar Refractivity | 59.32570000000003 | RDKit |
