(2S)-2-(5-bromo-3-pyridinyl)-2-[(3R)-3-methylpiperidin-1-yl]ethanamine

C13H20BrN3 — CID 124845265

IUPAC(2S)-2-(5-bromo-3-pyridinyl)-2-[(3R)-3-methylpiperidin-1-yl]ethanamine
SMILESC[C@@H]1CCCN([C@H](CN)c2cncc(Br)c2)C1
InChIInChI=1S/C13H20BrN3/c1-10-3-2-4-17(9-10)13(6-15)11-5-12(14)8-16-7-11/h5,7-8,10,13H,2-4,6,9,15H2,1H3/t10-,13-/m1/s1
InChIKeyIGLNQGPKWSTJQT-ZWNOBZJWSA-N
MW298.23 g/mol
LogP2.58
Rot. Bonds3

About (2S)-2-(5-bromo-3-pyridinyl)-2-[(3R)-3-methylpiperidin-1-yl]ethanamine

(2S)-2-(5-bromo-3-pyridinyl)-2-[(3R)-3-methylpiperidin-1-yl]ethanamine (PubChem CID 124845265) has the molecular formula C13H20BrN3 and a molecular weight of 298.23 g/mol. Its IUPAC name is (2S)-2-(5-bromo-3-pyridinyl)-2-[(3R)-3-methylpiperidin-1-yl]ethanamine.

Molecular Properties

Compound Name(2S)-2-(5-bromo-3-pyridinyl)-2-[(3R)-3-methylpiperidin-1-yl]ethanamine
PubChem CID124845265
Molecular FormulaC13H20BrN3
Molecular Weight298.23 g/mol
Exact Mass297.08
IUPAC Name(2S)-2-(5-bromo-3-pyridinyl)-2-[(3R)-3-methylpiperidin-1-yl]ethanamine
SMILESC[C@@H]1CCCN([C@H](CN)c2cncc(Br)c2)C1
InChIInChI=1S/C13H20BrN3/c1-10-3-2-4-17(9-10)13(6-15)11-5-12(14)8-16-7-11/h5,7-8,10,13H,2-4,6,9,15H2,1H3/t10-,13-/m1/s1
InChIKeyIGLNQGPKWSTJQT-ZWNOBZJWSA-N
XLogP2.58
TPSA42.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.23
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(5-bromo-3-pyridinyl)-2-[(3R)-3-methylpiperidin-1-yl]ethanamine?
The IUPAC name of (2S)-2-(5-bromo-3-pyridinyl)-2-[(3R)-3-methylpiperidin-1-yl]ethanamine (CID 124845265) is (2S)-2-(5-bromo-3-pyridinyl)-2-[(3R)-3-methylpiperidin-1-yl]ethanamine.
What is the SMILES notation for (2S)-2-(5-bromo-3-pyridinyl)-2-[(3R)-3-methylpiperidin-1-yl]ethanamine?
The canonical SMILES for (2S)-2-(5-bromo-3-pyridinyl)-2-[(3R)-3-methylpiperidin-1-yl]ethanamine is C[C@@H]1CCCN([C@H](CN)c2cncc(Br)c2)C1.
What is the InChIKey of (2S)-2-(5-bromo-3-pyridinyl)-2-[(3R)-3-methylpiperidin-1-yl]ethanamine?
The InChIKey is IGLNQGPKWSTJQT-ZWNOBZJWSA-N. The full InChI is InChI=1S/C13H20BrN3/c1-10-3-2-4-17(9-10)13(6-15)11-5-12(14)8-16-7-11/h5,7-8,10,13H,2-4,6,9,15H2,1H3/t10-,13-/m1/s1.
What are the key properties of (2S)-2-(5-bromo-3-pyridinyl)-2-[(3R)-3-methylpiperidin-1-yl]ethanamine?
(2S)-2-(5-bromo-3-pyridinyl)-2-[(3R)-3-methylpiperidin-1-yl]ethanamine has a molecular weight of 298.23 g/mol, XLogP of 2.58, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(5-bromo-3-pyridinyl)-2-[(3R)-3-methylpiperidin-1-yl]ethanamine is sourced from PubChem (CID 124845265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).