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

C13H19BrN2 — CID 80690340

IUPAC4-[[3-(2-bromoethyl)piperidin-1-yl]methyl]pyridine
SMILESBrCCC1CCCN(Cc2ccncc2)C1
InChIInChI=1S/C13H19BrN2/c14-6-3-12-2-1-9-16(10-12)11-13-4-7-15-8-5-13/h4-5,7-8,12H,1-3,6,9-11H2
InChIKeyJMJSJUDTQGDGCQ-UHFFFAOYSA-N
MW283.21 g/mol
LogP3.08
Rot. Bonds4

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

4-[[3-(2-bromoethyl)piperidin-1-yl]methyl]pyridine (PubChem CID 80690340) has the molecular formula C13H19BrN2 and a molecular weight of 283.21 g/mol. Its IUPAC name is 4-[[3-(2-bromoethyl)piperidin-1-yl]methyl]pyridine.

Molecular Properties

Compound Name4-[[3-(2-bromoethyl)piperidin-1-yl]methyl]pyridine
PubChem CID80690340
Molecular FormulaC13H19BrN2
Molecular Weight283.21 g/mol
Exact Mass282.07
IUPAC Name4-[[3-(2-bromoethyl)piperidin-1-yl]methyl]pyridine
SMILESBrCCC1CCCN(Cc2ccncc2)C1
InChIInChI=1S/C13H19BrN2/c14-6-3-12-2-1-9-16(10-12)11-13-4-7-15-8-5-13/h4-5,7-8,12H,1-3,6,9-11H2
InChIKeyJMJSJUDTQGDGCQ-UHFFFAOYSA-N
XLogP3.08
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.21
LogP ≤ 53.08
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

4-[[3-(2-bromoethyl)piperidin-1-yl]methyl]phenol
CID 80691743
N-[[1-(pyridin-4-ylmethyl)piperidin-3-yl]methyl]cyclopropanamine
CID 62582223
N-[[1-(pyridin-4-ylmethyl)piperidin-3-yl]methyl]ethanamine
CID 54794504
N-cyclopropyl-3-[1-(pyridin-4-ylmethyl)piperidin-3-yl]propanamide
CID 45210494
4-[(3-fluoropiperidin-1-yl)methyl]pyridine
CID 171701781
4-[1-(pyridin-4-ylmethyl)piperidin-3-yl]pyridine
CID 110258581
4-[(3-methylpiperidin-1-yl)methyl]pyridine
CID 121401070
4-[[(3S)-3-[2-[2-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]methyl]pyridine
CID 95545419
1-[[(3S)-1-(pyridin-4-ylmethyl)piperidin-3-yl]methyl]pyrrolidin-2-one
CID 125002978
2-(pyridin-4-ylmethyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
CID 79006212
3-(2-bromoethyl)-1-[(2,5-dichlorophenyl)methyl]piperidine
CID 80690764
4-[(3-methoxypiperidin-1-yl)methyl]pyridine
CID 131702809

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(2-bromoethyl)piperidin-1-yl]methyl]pyridine?
The IUPAC name of 4-[[3-(2-bromoethyl)piperidin-1-yl]methyl]pyridine (CID 80690340) is 4-[[3-(2-bromoethyl)piperidin-1-yl]methyl]pyridine.
What is the SMILES notation for 4-[[3-(2-bromoethyl)piperidin-1-yl]methyl]pyridine?
The canonical SMILES for 4-[[3-(2-bromoethyl)piperidin-1-yl]methyl]pyridine is BrCCC1CCCN(Cc2ccncc2)C1.
What is the InChIKey of 4-[[3-(2-bromoethyl)piperidin-1-yl]methyl]pyridine?
The InChIKey is JMJSJUDTQGDGCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2/c14-6-3-12-2-1-9-16(10-12)11-13-4-7-15-8-5-13/h4-5,7-8,12H,1-3,6,9-11H2.
What are the key properties of 4-[[3-(2-bromoethyl)piperidin-1-yl]methyl]pyridine?
4-[[3-(2-bromoethyl)piperidin-1-yl]methyl]pyridine has a molecular weight of 283.21 g/mol, XLogP of 3.08, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(2-bromoethyl)piperidin-1-yl]methyl]pyridine is sourced from PubChem (CID 80690340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).