2-[1-(3-bromo-5-chloro-2-pyridinyl)piperidin-4-yl]ethanamine

C12H17BrClN3 — CID 114836313

IUPAC2-[1-(3-bromo-5-chloro-2-pyridinyl)piperidin-4-yl]ethanamine
SMILESNCCC1CCN(c2ncc(Cl)cc2Br)CC1
InChIInChI=1S/C12H17BrClN3/c13-11-7-10(14)8-16-12(11)17-5-2-9(1-4-15)3-6-17/h7-9H,1-6,15H2
InChIKeyYRPJLQKFXCTWRX-UHFFFAOYSA-N
MW318.65 g/mol
LogP3.06
Rot. Bonds3

About 2-[1-(3-bromo-5-chloro-2-pyridinyl)piperidin-4-yl]ethanamine

2-[1-(3-bromo-5-chloro-2-pyridinyl)piperidin-4-yl]ethanamine (PubChem CID 114836313) has the molecular formula C12H17BrClN3 and a molecular weight of 318.65 g/mol. Its IUPAC name is 2-[1-(3-bromo-5-chloro-2-pyridinyl)piperidin-4-yl]ethanamine.

Molecular Properties

Compound Name2-[1-(3-bromo-5-chloro-2-pyridinyl)piperidin-4-yl]ethanamine
PubChem CID114836313
Molecular FormulaC12H17BrClN3
Molecular Weight318.65 g/mol
Exact Mass317.03
IUPAC Name2-[1-(3-bromo-5-chloro-2-pyridinyl)piperidin-4-yl]ethanamine
SMILESNCCC1CCN(c2ncc(Cl)cc2Br)CC1
InChIInChI=1S/C12H17BrClN3/c13-11-7-10(14)8-16-12(11)17-5-2-9(1-4-15)3-6-17/h7-9H,1-6,15H2
InChIKeyYRPJLQKFXCTWRX-UHFFFAOYSA-N
XLogP3.06
TPSA42.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.65
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-bromo-5-chloro-2-pyridinyl)piperidin-4-yl]ethanamine?
The IUPAC name of 2-[1-(3-bromo-5-chloro-2-pyridinyl)piperidin-4-yl]ethanamine (CID 114836313) is 2-[1-(3-bromo-5-chloro-2-pyridinyl)piperidin-4-yl]ethanamine.
What is the SMILES notation for 2-[1-(3-bromo-5-chloro-2-pyridinyl)piperidin-4-yl]ethanamine?
The canonical SMILES for 2-[1-(3-bromo-5-chloro-2-pyridinyl)piperidin-4-yl]ethanamine is NCCC1CCN(c2ncc(Cl)cc2Br)CC1.
What is the InChIKey of 2-[1-(3-bromo-5-chloro-2-pyridinyl)piperidin-4-yl]ethanamine?
The InChIKey is YRPJLQKFXCTWRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrClN3/c13-11-7-10(14)8-16-12(11)17-5-2-9(1-4-15)3-6-17/h7-9H,1-6,15H2.
What are the key properties of 2-[1-(3-bromo-5-chloro-2-pyridinyl)piperidin-4-yl]ethanamine?
2-[1-(3-bromo-5-chloro-2-pyridinyl)piperidin-4-yl]ethanamine has a molecular weight of 318.65 g/mol, XLogP of 3.06, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-bromo-5-chloro-2-pyridinyl)piperidin-4-yl]ethanamine is sourced from PubChem (CID 114836313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).