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Molecule
3-Methyl-1-(Phenylmethyl)Piperazine
CAS: 3138-90-7 · C12H18N2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 3138-90-7
- Molecular Formula
- C12H18N2
- Molecular Mass
- 190.29 g/mol
Identifiers
CAS Registry Number
3138-90-7
SMILES
CC1CN(Cc2ccccc2)CCN1
InChI Key
QOFUDSPYJDXBOF-UHFFFAOYSA-N
InChI
InChI=1S/C12H18N2/c1-11-9-14(8-7-13-11)10-12-5-3-2-4-6-12/h2-6,11,13H,7-10H2,1H3
Names and Synonyms
- 3-Methyl-1-(Phenylmethyl)Piperazine Synonym
- Piperazine, 3-methyl-1-(phenylmethyl)- Synonym
- Piperazine, 1-benzyl-3-methyl- Synonym
- 3-Methyl-1-(phenylmethyl)piperazine Synonym
- 1-Benzyl-3-methylpiperazine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 190.29 g/mol | CAS Common Chemistry |
| 190.28999999999996 g/mol | RDKit | |
| Canonical SMILES | C=1C=CC(=CC1)CN2CCNC(C)C2 | CAS Common Chemistry |
| InChI | InChI=1S/C12H18N2/c1-11-9-14(8-7-13-11)10-12-5-3-2-4-6-12/h2-6,11,13H,7-10H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=QOFUDSPYJDXBOF-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-Methyl-1-(phenylmethyl)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 | 1.4803 | RDKit |
| Molar Refractivity | 59.183700000000044 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 | 90-95 °C @ 0.2 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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120
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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 = 190.29 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H18N2.
