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Molecule
2-Bromo-4-(1-Piperidinylmethyl)Pyridine
CAS: 88046-02-0 · C11H15BrN2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 88046-02-0
- Molecular Formula
- C11H15BrN2
- Molecular Mass
- 255.16 g/mol
Identifiers
CAS Registry Number
88046-02-0
SMILES
Brc1cc(CN2CCCCC2)ccn1
InChI Key
ZTUBSWOWTOUXJJ-UHFFFAOYSA-N
InChI
InChI=1S/C11H15BrN2/c12-11-8-10(4-5-13-11)9-14-6-2-1-3-7-14/h4-5,8H,1-3,6-7,9H2
Names and Synonyms
- 2-Bromo-4-(1-Piperidinylmethyl)Pyridine Systematic Name
- Pyridine, 2-bromo-4-(1-piperidinylmethyl)- Synonym
- 2-Bromo-4-(1-piperidinylmethyl)pyridine Synonym
- 2-Bromo-4-[(piperidin-1-yl)methyl]pyridine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 255.16 g/mol | CAS Common Chemistry |
| 255.15899999999993 g/mol | RDKit | |
| 255.159 g/mol | RDKit | |
| Canonical SMILES | BrC1=NC=CC(=C1)CN2CCCCC2 | CAS Common Chemistry |
| InChI | InChI=1S/C11H15BrN2/c12-11-8-10(4-5-13-11)9-14-6-2-1-3-7-14/h4-5,8H,1-3,6-7,9H2 | CAS Common Chemistry |
| InChI Key | InChIKey=ZTUBSWOWTOUXJJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Bromo-4-(1-piperidinylmethyl)pyridine | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 16.130000000000003 Ų | RDKit |
| 16.13 Ų | RDKit | |
| 15.37 Ų | chempirical lib | |
| LogP | 2.830000000000001 | RDKit |
| 2.83 | RDKit | |
| 3.07 | chempirical lib | |
| Molar Refractivity | 61.065000000000026 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5455 | RDKit |
| 0.55 | chempirical lib | |
| Exact Mass | 254.04186058 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 |
|---|
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 = 255.16 g/mol. Edit any field — others recompute live.
