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Molecule
Piperazine, 1-Methyl-4-(4-Piperidinyl)-, Hydrochloride (1:1)
CAS: 436099-90-0 · C10H22ClN3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 436099-90-0
- Molecular Formula
- C10H22ClN3
- Molecular Mass
- 219.76 g/mol
Identifiers
CAS Registry Number
436099-90-0
SMILES
CN1CCN(C2CCNCC2)CC1.Cl
InChI Key
FFXOQCRWOVUFJV-UHFFFAOYSA-N
InChI
InChI=1S/C10H21N3.ClH/c1-12-6-8-13(9-7-12)10-2-4-11-5-3-10;/h10-11H,2-9H2,1H3;1H
Names and Synonyms
- Piperazine, 1-Methyl-4-(4-Piperidinyl)-, Hydrochloride (1:1) Synonym
- Piperazine, 1-methyl-4-(4-piperidinyl)-, hydrochloride (1:1) Synonym
- Piperazine, 1-methyl-4-(4-piperidinyl)-, monohydrochloride Synonym
- 1-Methyl-4-(piperazin-1-yl)piperazine hydrochloride Synonym
- 1-Methyl-4-(piperidin-4-yl)piperazine hydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 219.76 g/mol | CAS Common Chemistry |
| 219.75999999999996 g/mol | RDKit | |
| 219.757 g/mol | chempirical lib | |
| Canonical SMILES | Cl.N1CCC(N2CCN(C)CC2)CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C10H21N3.ClH/c1-12-6-8-13(9-7-12)10-2-4-11-5-3-10;/h10-11H,2-9H2,1H3;1H | CAS Common Chemistry |
| InChI Key | InChIKey=FFXOQCRWOVUFJV-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Piperazine, 1-methyl-4-(4-piperidinyl)-, hydrochloride (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 18.509999999999998 Ų | RDKit |
| 18.51 Ų | RDKit | |
| 18.05 Ų | chempirical lib | |
| LogP | 0.4075999999999998 | RDKit |
| 0.4076 | RDKit | |
| Molar Refractivity | 62.20970000000005 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 219.15022538399998 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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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 = 219.76 g/mol. Edit any field — others recompute live.
