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Molecule
4,4′-Trimethylenedipiperidine
CAS: 16898-52-5 · C13H26N2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 16898-52-5
- Molecular Formula
- C13H26N2
- Molecular Mass
- 210.37 g/mol
Identifiers
CAS Registry Number
16898-52-5
SMILES
C(CC1CCNCC1)CC1CCNCC1
InChI Key
OXEZLYIDQPBCBB-UHFFFAOYSA-N
InChI
InChI=1S/C13H26N2/c1(2-12-4-8-14-9-5-12)3-13-6-10-15-11-7-13/h12-15H,1-11H2
Names and Synonyms
- 4,4′-Trimethylenedipiperidine Systematic Name
- Piperidine, 4,4′-(1,3-propanediyl)bis- Synonym
- Piperidine, 4,4′-trimethylenedi- Synonym
- 4,4′-(1,3-Propanediyl)bis[piperidine] Synonym
- DI-PIP Synonym
- 1,3-Bis(4-piperidyl)propane Synonym
- 4,4′-Trimethylenedipiperidine Synonym
- 4,4′-(1,3-Propanediyl)bispiperidine Synonym
- 1,3-Di-4-piperidylpropane Synonym
- 4,4′-Trimethylenepiperidine Synonym
- NSC 96364 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 210.37 g/mol | CAS Common Chemistry |
| 210.36499999999998 g/mol | RDKit | |
| 210.365 g/mol | RDKit | |
| Boiling Point | 329 °C | CAS Common Chemistry |
| Canonical SMILES | N1CCC(CC1)CCCC2CCNCC2 | CAS Common Chemistry |
| InChI | InChI=1S/C13H26N2/c1(2-12-4-8-14-9-5-12)3-13-6-10-15-11-7-13/h12-15H,1-11H2 | CAS Common Chemistry |
| InChI Key | InChIKey=OXEZLYIDQPBCBB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 67.1 °C | CAS Common Chemistry |
| Name | 4,4′-Trimethylenedipiperidine | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 24.06 Ų | RDKit |
| LogP | 2.1559 | RDKit |
| Molar Refractivity | 65.03840000000005 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 210.20959883199998 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 = 210.37 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C13H26N2.
