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Molecule
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
Identifiers
CAS Registry Number
38385-95-4
SMILES
c1ccc2[nH]c(C3CCNCC3)nc2c1
InChI Key
HBOGHPAOOWUTLB-UHFFFAOYSA-N
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)
Names and Synonyms
- 2-(4-Piperidinyl)-1H-Benzimidazole Synonym
- 1H-Benzimidazole, 2-(4-piperidinyl)- Synonym
- 2-(4-Piperidinyl)-1H-benzimidazole Synonym
- 4-(Benzimidazol-2-yl)piperidine Synonym
- 2-Piperidin-4-yl-1H-benzimidazole Synonym
- 2-(Piperidin-4-yl)benzimidazole Synonym
- 2-(4-Piperidyl)-1H-benzimidazole Synonym
- 2-(Piperidin-4-yl)-1H-benzo[d]imidazole Synonym
- 2-(Piperidin-4-yl)-1H-1,3-benzodiazole Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 201.27 g/mol | CAS Common Chemistry |
| 201.27299999999997 g/mol | RDKit | |
| 201.273 g/mol | RDKit | |
| 202.281 g/mol | chempirical lib | |
| 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 |
| 2.0299 | RDKit | |
| 1.92 | chempirical lib | |
| Molar Refractivity | 60.93840000000002 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4167 | RDKit |
| Exact Mass | 201.12659748 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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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 = 201.27 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H15N3.
