[1-(5-bromo-3-methyl-2-pyridinyl)-4-methylsulfanylpiperidin-4-yl]methanamine

C13H20BrN3S — CID 79712747

IUPAC[1-(5-bromo-3-methyl-2-pyridinyl)-4-methylsulfanylpiperidin-4-yl]methanamine
SMILESCSC1(CN)CCN(c2ncc(Br)cc2C)CC1
InChIInChI=1S/C13H20BrN3S/c1-10-7-11(14)8-16-12(10)17-5-3-13(9-15,18-2)4-6-17/h7-8H,3-6,9,15H2,1-2H3
InChIKeyZNHGNKOZSXSMSM-UHFFFAOYSA-N
MW330.30 g/mol
LogP2.81
Rot. Bonds3

About [1-(5-bromo-3-methyl-2-pyridinyl)-4-methylsulfanylpiperidin-4-yl]methanamine

[1-(5-bromo-3-methyl-2-pyridinyl)-4-methylsulfanylpiperidin-4-yl]methanamine (PubChem CID 79712747) has the molecular formula C13H20BrN3S and a molecular weight of 330.30 g/mol. Its IUPAC name is [1-(5-bromo-3-methyl-2-pyridinyl)-4-methylsulfanylpiperidin-4-yl]methanamine.

Molecular Properties

Compound Name[1-(5-bromo-3-methyl-2-pyridinyl)-4-methylsulfanylpiperidin-4-yl]methanamine
PubChem CID79712747
Molecular FormulaC13H20BrN3S
Molecular Weight330.30 g/mol
Exact Mass329.06
IUPAC Name[1-(5-bromo-3-methyl-2-pyridinyl)-4-methylsulfanylpiperidin-4-yl]methanamine
SMILESCSC1(CN)CCN(c2ncc(Br)cc2C)CC1
InChIInChI=1S/C13H20BrN3S/c1-10-7-11(14)8-16-12(10)17-5-3-13(9-15,18-2)4-6-17/h7-8H,3-6,9,15H2,1-2H3
InChIKeyZNHGNKOZSXSMSM-UHFFFAOYSA-N
XLogP2.81
TPSA42.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.30
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [1-(5-bromo-3-methyl-2-pyridinyl)-4-methylsulfanylpiperidin-4-yl]methanamine?
The IUPAC name of [1-(5-bromo-3-methyl-2-pyridinyl)-4-methylsulfanylpiperidin-4-yl]methanamine (CID 79712747) is [1-(5-bromo-3-methyl-2-pyridinyl)-4-methylsulfanylpiperidin-4-yl]methanamine.
What is the SMILES notation for [1-(5-bromo-3-methyl-2-pyridinyl)-4-methylsulfanylpiperidin-4-yl]methanamine?
The canonical SMILES for [1-(5-bromo-3-methyl-2-pyridinyl)-4-methylsulfanylpiperidin-4-yl]methanamine is CSC1(CN)CCN(c2ncc(Br)cc2C)CC1.
What is the InChIKey of [1-(5-bromo-3-methyl-2-pyridinyl)-4-methylsulfanylpiperidin-4-yl]methanamine?
The InChIKey is ZNHGNKOZSXSMSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrN3S/c1-10-7-11(14)8-16-12(10)17-5-3-13(9-15,18-2)4-6-17/h7-8H,3-6,9,15H2,1-2H3.
What are the key properties of [1-(5-bromo-3-methyl-2-pyridinyl)-4-methylsulfanylpiperidin-4-yl]methanamine?
[1-(5-bromo-3-methyl-2-pyridinyl)-4-methylsulfanylpiperidin-4-yl]methanamine has a molecular weight of 330.30 g/mol, XLogP of 2.81, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(5-bromo-3-methyl-2-pyridinyl)-4-methylsulfanylpiperidin-4-yl]methanamine is sourced from PubChem (CID 79712747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).