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1-Methyl-4-(Phenylmethyl)Piperazine Hydrochloride (1:1)
CAS: 374898-00-7 | C12H19ClN2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
374898-00-7
Molecular Formula:
C12H19ClN2
Molecular Mass:
226.75 g/mol
Names and Synonyms:
1-Methyl-4-(Phenylmethyl)Piperazine Hydrochloride (1:1)
Piperazine, 1-methyl-4-(phenylmethyl)-, hydrochloride (1:1)
Piperazine, 1-methyl-4-(phenylmethyl)-, monohydrochloride
1-Methyl-4-(phenylmethyl)piperazine hydrochloride (1:1)
1-Benzyl-4-methyl-piperazine hydrochloride
1-Benzyl-4-methylpiperazine hydrochloride
Identifiers:
SMILES:
CN1CCN(Cc2ccccc2)CC1.Cl
InChI:
InChI=1S/C12H18N2.ClH/c1-13-7-9-14(10-8-13)11-12-5-3-2-4-6-12;/h2-6H,7-11H2,1H3;1H
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 | 226.75 g/mol | CAS Common Chemistry |
| 226.75099999999998 g/mol | RDKit | |
| 226.12367628799998 g/mol | RDKit | |
| Canonical SMILES | Cl.C=1C=CC(=CC1)CN2CCN(C)CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C12H18N2.ClH/c1-13-7-9-14(10-8-13)11-12-5-3-2-4-6-12;/h2-6H,7-11H2,1H3;1H | CAS Common Chemistry |
| InChI Key | InChIKey=NSKWYRZISOURNW-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-Methyl-4-(phenylmethyl)piperazine hydrochloride (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 6.48 Ų | RDKit |
| LogP | 1.8558 | RDKit |
| Molar Refractivity | 66.46400000000004 | RDKit |
