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Molecule
5-[(4-Ethyl-1-Piperazinyl)Methyl]-2-Pyridinamine
CAS: 1180132-17-5 · C12H20N4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1180132-17-5
- Molecular Formula
- C12H20N4
- Molecular Mass
- 220.32 g/mol
Identifiers
CAS Registry Number
1180132-17-5
SMILES
CCN1CCN(Cc2ccc(=N)[nH]c2)CC1
InChI Key
MNJBMPQTXVZMFZ-UHFFFAOYSA-N
InChI
InChI=1S/C12H20N4/c1-2-15-5-7-16(8-6-15)10-11-3-4-12(13)14-9-11/h3-4,9H,2,5-8,10H2,1H3,(H2,13,14)
Names and Synonyms
- 5-[(4-Ethyl-1-Piperazinyl)Methyl]-2-Pyridinamine Synonym
- 2-Pyridinamine, 5-[(4-ethyl-1-piperazinyl)methyl]- Synonym
- 5-[(4-Ethyl-1-piperazinyl)methyl]-2-pyridinamine Synonym
- [5-[(4-Ethylpiperazin-1-yl)methyl]pyridin-2-yl]amine Synonym
- 5-[(4-Ethylpiperazin-1-yl)methyl]pyridin-2-amine Synonym
- 5-((4-Ethylpiperazine-1-yl)methyl)pyridine-2-amine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 220.32 g/mol | CAS Common Chemistry |
| 220.32000000000002 g/mol | RDKit | |
| Canonical SMILES | N=1C=C(C=CC1N)CN2CCN(CC)CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C12H20N4/c1-2-15-5-7-16(8-6-15)10-11-3-4-12(13)14-9-11/h3-4,9H,2,5-8,10H2,1H3,(H2,13,14) | CAS Common Chemistry |
| InChI Key | InChIKey=MNJBMPQTXVZMFZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 5-[(4-Ethyl-1-piperazinyl)methyl]-2-pyridinamine | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 46.120000000000005 Ų | RDKit |
| 46.12 Ų | RDKit | |
| LogP | 0.6316699999999998 | RDKit |
| 0.6317 | RDKit | |
| Molar Refractivity | 64.03840000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5833 | RDKit |
| 0.58 | chempirical lib | |
| Exact Mass | 220.16879663999998 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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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 = 220.32 g/mol. Edit any field — others recompute live.
