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4,4′-Trimethylenedipiperidine
CAS: 16898-52-5 | C13H26N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
16898-52-5
Molecular Formula:
C13H26N2
Molecular Mass:
210.37 g/mol
Names and Synonyms:
4,4′-Trimethylenedipiperidine
Piperidine, 4,4′-(1,3-propanediyl)bis-
Piperidine, 4,4′-trimethylenedi-
4,4′-(1,3-Propanediyl)bis[piperidine]
DI-PIP
1,3-Bis(4-piperidyl)propane
4,4′-Trimethylenedipiperidine
4,4′-(1,3-Propanediyl)bispiperidine
1,3-Di-4-piperidylpropane
4,4′-Trimethylenepiperidine
NSC 96364
Identifiers:
SMILES:
C(CC1CCNCC1)CC1CCNCC1
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
Key Properties
Boiling Point
329 °C
CAS Common Chemistry
Melting Point
67.1 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 210.37 g/mol | CAS Common Chemistry |
| 210.36499999999998 g/mol | RDKit | |
| 210.20959883199998 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 | RDKit |
