4-[[2-(2-bromoethyl)piperidin-1-yl]methyl]-3-chloropyridine

C13H18BrClN2 — CID 80671260

IUPAC4-[[2-(2-bromoethyl)piperidin-1-yl]methyl]-3-chloropyridine
SMILESClc1cnccc1CN1CCCCC1CCBr
InChIInChI=1S/C13H18BrClN2/c14-6-4-12-3-1-2-8-17(12)10-11-5-7-16-9-13(11)15/h5,7,9,12H,1-4,6,8,10H2
InChIKeyATABEYGBCOSZKB-UHFFFAOYSA-N
MW317.66 g/mol
LogP3.87
Rot. Bonds4

About 4-[[2-(2-bromoethyl)piperidin-1-yl]methyl]-3-chloropyridine

4-[[2-(2-bromoethyl)piperidin-1-yl]methyl]-3-chloropyridine (PubChem CID 80671260) has the molecular formula C13H18BrClN2 and a molecular weight of 317.66 g/mol. Its IUPAC name is 4-[[2-(2-bromoethyl)piperidin-1-yl]methyl]-3-chloropyridine.

Molecular Properties

Compound Name4-[[2-(2-bromoethyl)piperidin-1-yl]methyl]-3-chloropyridine
PubChem CID80671260
Molecular FormulaC13H18BrClN2
Molecular Weight317.66 g/mol
Exact Mass316.03
IUPAC Name4-[[2-(2-bromoethyl)piperidin-1-yl]methyl]-3-chloropyridine
SMILESClc1cnccc1CN1CCCCC1CCBr
InChIInChI=1S/C13H18BrClN2/c14-6-4-12-3-1-2-8-17(12)10-11-5-7-16-9-13(11)15/h5,7,9,12H,1-4,6,8,10H2
InChIKeyATABEYGBCOSZKB-UHFFFAOYSA-N
XLogP3.87
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.66
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

N-[2-[1-[(3-chloro-4-pyridinyl)methyl]piperidin-2-yl]ethyl]methanesulfonamide
CID 71989111
2-(2-bromoethyl)-1-[(2-chloro-4-methylphenyl)methyl]piperidine
CID 106869853
2-[1-[(3-chloro-4-pyridinyl)methyl]pyrrolidin-2-yl]cyclohexan-1-ol
CID 114339522
methyl (2R)-1-[(3-chloro-4-pyridinyl)methyl]piperidine-2-carboxylate
CID 79833064
8-[[2-(2-bromoethyl)piperidin-1-yl]methyl]quinoline
CID 80671467
(1R)-2-[(2S)-1-[(3-chloro-4-pyridinyl)methyl]pyrrolidin-2-yl]-1-(furan-2-yl)ethanol
CID 97078704
4-[[2-(2-bromoethyl)piperidin-1-yl]methyl]phenol
CID 80670897
2-(2-bromoethyl)-1-[(4-propan-2-ylphenyl)methyl]piperidine
CID 80671776
2-(2-bromoethyl)-1-[(4-chloro-3-fluorophenyl)methyl]piperidine
CID 107887471
2-(2-bromoethyl)-1-[(2,3-difluorophenyl)methyl]piperidine
CID 80671783
1-[(3-chloro-4-pyridinyl)methyl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102681930
3-bromo-4-[2-(2-bromoethyl)piperidin-1-yl]pyridine
CID 104779467

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(2-bromoethyl)piperidin-1-yl]methyl]-3-chloropyridine?
The IUPAC name of 4-[[2-(2-bromoethyl)piperidin-1-yl]methyl]-3-chloropyridine (CID 80671260) is 4-[[2-(2-bromoethyl)piperidin-1-yl]methyl]-3-chloropyridine.
What is the SMILES notation for 4-[[2-(2-bromoethyl)piperidin-1-yl]methyl]-3-chloropyridine?
The canonical SMILES for 4-[[2-(2-bromoethyl)piperidin-1-yl]methyl]-3-chloropyridine is Clc1cnccc1CN1CCCCC1CCBr.
What is the InChIKey of 4-[[2-(2-bromoethyl)piperidin-1-yl]methyl]-3-chloropyridine?
The InChIKey is ATABEYGBCOSZKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrClN2/c14-6-4-12-3-1-2-8-17(12)10-11-5-7-16-9-13(11)15/h5,7,9,12H,1-4,6,8,10H2.
What are the key properties of 4-[[2-(2-bromoethyl)piperidin-1-yl]methyl]-3-chloropyridine?
4-[[2-(2-bromoethyl)piperidin-1-yl]methyl]-3-chloropyridine has a molecular weight of 317.66 g/mol, XLogP of 3.87, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(2-bromoethyl)piperidin-1-yl]methyl]-3-chloropyridine is sourced from PubChem (CID 80671260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).