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

C12H17BrClN3 — CID 103582784

IUPAC1-[1-(5-bromo-3-chloro-2-pyridinyl)piperidin-4-yl]ethanamine
SMILESCC(N)C1CCN(c2ncc(Br)cc2Cl)CC1
InChIInChI=1S/C12H17BrClN3/c1-8(15)9-2-4-17(5-3-9)12-11(14)6-10(13)7-16-12/h6-9H,2-5,15H2,1H3
InChIKeyVMRLHWIIHRRSED-UHFFFAOYSA-N
MW318.65 g/mol
LogP3.06
Rot. Bonds2

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

1-[1-(5-bromo-3-chloro-2-pyridinyl)piperidin-4-yl]ethanamine (PubChem CID 103582784) has the molecular formula C12H17BrClN3 and a molecular weight of 318.65 g/mol. Its IUPAC name is 1-[1-(5-bromo-3-chloro-2-pyridinyl)piperidin-4-yl]ethanamine.

Molecular Properties

Compound Name1-[1-(5-bromo-3-chloro-2-pyridinyl)piperidin-4-yl]ethanamine
PubChem CID103582784
Molecular FormulaC12H17BrClN3
Molecular Weight318.65 g/mol
Exact Mass317.03
IUPAC Name1-[1-(5-bromo-3-chloro-2-pyridinyl)piperidin-4-yl]ethanamine
SMILESCC(N)C1CCN(c2ncc(Br)cc2Cl)CC1
InChIInChI=1S/C12H17BrClN3/c1-8(15)9-2-4-17(5-3-9)12-11(14)6-10(13)7-16-12/h6-9H,2-5,15H2,1H3
InChIKeyVMRLHWIIHRRSED-UHFFFAOYSA-N
XLogP3.06
TPSA42.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
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 1-[1-(5-bromo-3-chloro-2-pyridinyl)piperidin-4-yl]ethanamine?
The IUPAC name of 1-[1-(5-bromo-3-chloro-2-pyridinyl)piperidin-4-yl]ethanamine (CID 103582784) is 1-[1-(5-bromo-3-chloro-2-pyridinyl)piperidin-4-yl]ethanamine.
What is the SMILES notation for 1-[1-(5-bromo-3-chloro-2-pyridinyl)piperidin-4-yl]ethanamine?
The canonical SMILES for 1-[1-(5-bromo-3-chloro-2-pyridinyl)piperidin-4-yl]ethanamine is CC(N)C1CCN(c2ncc(Br)cc2Cl)CC1.
What is the InChIKey of 1-[1-(5-bromo-3-chloro-2-pyridinyl)piperidin-4-yl]ethanamine?
The InChIKey is VMRLHWIIHRRSED-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrClN3/c1-8(15)9-2-4-17(5-3-9)12-11(14)6-10(13)7-16-12/h6-9H,2-5,15H2,1H3.
What are the key properties of 1-[1-(5-bromo-3-chloro-2-pyridinyl)piperidin-4-yl]ethanamine?
1-[1-(5-bromo-3-chloro-2-pyridinyl)piperidin-4-yl]ethanamine has a molecular weight of 318.65 g/mol, XLogP of 3.06, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(5-bromo-3-chloro-2-pyridinyl)piperidin-4-yl]ethanamine is sourced from PubChem (CID 103582784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).