2-[1-(3-bromo-4-pyridinyl)piperidin-4-yl]-N-methylethanamine

C13H20BrN3 — CID 113452072

IUPAC2-[1-(3-bromo-4-pyridinyl)piperidin-4-yl]-N-methylethanamine
SMILESCNCCC1CCN(c2ccncc2Br)CC1
InChIInChI=1S/C13H20BrN3/c1-15-6-2-11-4-8-17(9-5-11)13-3-7-16-10-12(13)14/h3,7,10-11,15H,2,4-6,8-9H2,1H3
InChIKeyXRAGLJDRACHIOD-UHFFFAOYSA-N
MW298.23 g/mol
LogP2.67
Rot. Bonds4

About 2-[1-(3-bromo-4-pyridinyl)piperidin-4-yl]-N-methylethanamine

2-[1-(3-bromo-4-pyridinyl)piperidin-4-yl]-N-methylethanamine (PubChem CID 113452072) has the molecular formula C13H20BrN3 and a molecular weight of 298.23 g/mol. Its IUPAC name is 2-[1-(3-bromo-4-pyridinyl)piperidin-4-yl]-N-methylethanamine.

Molecular Properties

Compound Name2-[1-(3-bromo-4-pyridinyl)piperidin-4-yl]-N-methylethanamine
PubChem CID113452072
Molecular FormulaC13H20BrN3
Molecular Weight298.23 g/mol
Exact Mass297.08
IUPAC Name2-[1-(3-bromo-4-pyridinyl)piperidin-4-yl]-N-methylethanamine
SMILESCNCCC1CCN(c2ccncc2Br)CC1
InChIInChI=1S/C13H20BrN3/c1-15-6-2-11-4-8-17(9-5-11)13-3-7-16-10-12(13)14/h3,7,10-11,15H,2,4-6,8-9H2,1H3
InChIKeyXRAGLJDRACHIOD-UHFFFAOYSA-N
XLogP2.67
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.23
LogP ≤ 52.67
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-4-pyridinyl)piperidin-4-yl]-N-methylethanamine?
The IUPAC name of 2-[1-(3-bromo-4-pyridinyl)piperidin-4-yl]-N-methylethanamine (CID 113452072) is 2-[1-(3-bromo-4-pyridinyl)piperidin-4-yl]-N-methylethanamine.
What is the SMILES notation for 2-[1-(3-bromo-4-pyridinyl)piperidin-4-yl]-N-methylethanamine?
The canonical SMILES for 2-[1-(3-bromo-4-pyridinyl)piperidin-4-yl]-N-methylethanamine is CNCCC1CCN(c2ccncc2Br)CC1.
What is the InChIKey of 2-[1-(3-bromo-4-pyridinyl)piperidin-4-yl]-N-methylethanamine?
The InChIKey is XRAGLJDRACHIOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrN3/c1-15-6-2-11-4-8-17(9-5-11)13-3-7-16-10-12(13)14/h3,7,10-11,15H,2,4-6,8-9H2,1H3.
What are the key properties of 2-[1-(3-bromo-4-pyridinyl)piperidin-4-yl]-N-methylethanamine?
2-[1-(3-bromo-4-pyridinyl)piperidin-4-yl]-N-methylethanamine has a molecular weight of 298.23 g/mol, XLogP of 2.67, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-bromo-4-pyridinyl)piperidin-4-yl]-N-methylethanamine is sourced from PubChem (CID 113452072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).