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Molecule
3-(4-Methyl-1-Piperazinyl)Benzenemethanamine
CAS: 672325-37-0 · C12H19N3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 672325-37-0
- Molecular Formula
- C12H19N3
- Molecular Mass
- 205.31 g/mol
Identifiers
CAS Registry Number
672325-37-0
SMILES
CN1CCN(c2cccc(CN)c2)CC1
InChI Key
VKTLTRIKVYJVOX-UHFFFAOYSA-N
InChI
InChI=1S/C12H19N3/c1-14-5-7-15(8-6-14)12-4-2-3-11(9-12)10-13/h2-4,9H,5-8,10,13H2,1H3
Names and Synonyms
- 3-(4-Methyl-1-Piperazinyl)Benzenemethanamine Synonym
- Benzenemethanamine, 3-(4-methyl-1-piperazinyl)- Synonym
- 3-(4-Methyl-1-piperazinyl)benzenemethanamine Synonym
- 3-(4-Methylpiperazin-1-yl)benzylamine Synonym
- 1-[3-(4-Methylpiperazin-1-yl)phenyl]methanamine Synonym
- [3-(4-Methylpiperazin-1-yl)phenyl]methanamine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 205.31 g/mol | CAS Common Chemistry |
| 205.30499999999992 g/mol | RDKit | |
| 205.305 g/mol | RDKit | |
| Canonical SMILES | NCC=1C=CC=C(C1)N2CCN(C)CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C12H19N3/c1-14-5-7-15(8-6-14)12-4-2-3-11(9-12)10-13/h2-4,9H,5-8,10,13H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=VKTLTRIKVYJVOX-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-(4-Methyl-1-piperazinyl)benzenemethanamine | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 32.5 Ų | RDKit |
| 32.04 Ų | chempirical lib | |
| LogP | 0.8971000000000001 | RDKit |
| 0.8971 | RDKit | |
| Molar Refractivity | 64.04340000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 205.15789760799998 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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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 = 205.31 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H19N3.
