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Molecule
1-Methyl-4-(Phenylmethyl)Piperazine Hydrochloride (1:1)
CAS: 374898-00-7 · C12H19ClN2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 374898-00-7
- Molecular Formula
- C12H19ClN2
- Molecular Mass
- 226.75 g/mol
Identifiers
CAS Registry Number
374898-00-7
SMILES
CN1CCN(Cc2ccccc2)CC1.Cl
InChI Key
NSKWYRZISOURNW-UHFFFAOYSA-N
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
Names and Synonyms
- 1-Methyl-4-(Phenylmethyl)Piperazine Hydrochloride (1:1) Systematic Name
- Piperazine, 1-methyl-4-(phenylmethyl)-, hydrochloride (1:1) Synonym
- Piperazine, 1-methyl-4-(phenylmethyl)-, monohydrochloride Synonym
- 1-Methyl-4-(phenylmethyl)piperazine hydrochloride (1:1) Synonym
- 1-Benzyl-4-methyl-piperazine hydrochloride Synonym
- 1-Benzyl-4-methylpiperazine hydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 226.75 g/mol | CAS Common Chemistry |
| 226.75099999999998 g/mol | RDKit | |
| 226.751 g/mol | RDKit | |
| 226.748 g/mol | chempirical lib | |
| 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 |
| 6.02 Ų | chempirical lib | |
| LogP | 1.8558 | RDKit |
| Molar Refractivity | 66.46400000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 226.12367628799998 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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 = 226.75 g/mol. Edit any field — others recompute live.
