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2-(4-Piperidinyl)-1H-Benzimidazole
CAS: 38385-95-4 | C12H15N3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
38385-95-4
Molecular Formula:
C12H15N3
Molecular Mass:
201.27 g/mol
Names and Synonyms:
2-(4-Piperidinyl)-1H-Benzimidazole
1H-Benzimidazole, 2-(4-piperidinyl)-
2-(4-Piperidinyl)-1H-benzimidazole
4-(Benzimidazol-2-yl)piperidine
2-Piperidin-4-yl-1H-benzimidazole
2-(Piperidin-4-yl)benzimidazole
2-(4-Piperidyl)-1H-benzimidazole
2-(Piperidin-4-yl)-1H-benzo[d]imidazole
2-(Piperidin-4-yl)-1H-1,3-benzodiazole
Identifiers:
SMILES:
c1ccc2[nH]c(C3CCNCC3)nc2c1
InChI:
InChI=1S/C12H15N3/c1-2-4-11-10(3-1)14-12(15-11)9-5-7-13-8-6-9/h1-4,9,13H,5-8H2,(H,14,15)
Key Properties
Melting Point
230 °C (decomp) @ Solvent: Water
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
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8
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
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120
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40
20
0 ppm
| 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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 201.27 g/mol | CAS Common Chemistry |
| 201.27299999999997 g/mol | RDKit | |
| 201.12659748 g/mol | RDKit | |
| Canonical SMILES | N=1C=2C=CC=CC2NC1C3CCNCC3 | CAS Common Chemistry |
| InChI | InChI=1S/C12H15N3/c1-2-4-11-10(3-1)14-12(15-11)9-5-7-13-8-6-9/h1-4,9,13H,5-8H2,(H,14,15) | CAS Common Chemistry |
| InChI Key | InChIKey=HBOGHPAOOWUTLB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 230 °C (decomp) @ Solvent: Water | CAS Common Chemistry |
| Name | 2-(4-Piperidinyl)-1H-benzimidazole | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 40.71 Ų | RDKit |
| LogP | 2.0298999999999996 | RDKit |
| Molar Refractivity | 60.93840000000002 | RDKit |
