N-[[6-[(5-bromo-2-pyridinyl)sulfanyl]-3-pyridinyl]methyl]-2-methoxyethanamine

C14H16BrN3OS — CID 80650841

IUPACN-[[6-[(5-bromo-2-pyridinyl)sulfanyl]-3-pyridinyl]methyl]-2-methoxyethanamine
SMILESCOCCNCc1ccc(Sc2ccc(Br)cn2)nc1
InChIInChI=1S/C14H16BrN3OS/c1-19-7-6-16-8-11-2-4-13(17-9-11)20-14-5-3-12(15)10-18-14/h2-5,9-10,16H,6-8H2,1H3
InChIKeyJPJLDPWLTNOLEC-UHFFFAOYSA-N
MW354.27 g/mol
LogP3.13
Rot. Bonds7

About N-[[6-[(5-bromo-2-pyridinyl)sulfanyl]-3-pyridinyl]methyl]-2-methoxyethanamine

N-[[6-[(5-bromo-2-pyridinyl)sulfanyl]-3-pyridinyl]methyl]-2-methoxyethanamine (PubChem CID 80650841) has the molecular formula C14H16BrN3OS and a molecular weight of 354.27 g/mol. Its IUPAC name is N-[[6-[(5-bromo-2-pyridinyl)sulfanyl]-3-pyridinyl]methyl]-2-methoxyethanamine.

Molecular Properties

Compound NameN-[[6-[(5-bromo-2-pyridinyl)sulfanyl]-3-pyridinyl]methyl]-2-methoxyethanamine
PubChem CID80650841
Molecular FormulaC14H16BrN3OS
Molecular Weight354.27 g/mol
Exact Mass353.02
IUPAC NameN-[[6-[(5-bromo-2-pyridinyl)sulfanyl]-3-pyridinyl]methyl]-2-methoxyethanamine
SMILESCOCCNCc1ccc(Sc2ccc(Br)cn2)nc1
InChIInChI=1S/C14H16BrN3OS/c1-19-7-6-16-8-11-2-4-13(17-9-11)20-14-5-3-12(15)10-18-14/h2-5,9-10,16H,6-8H2,1H3
InChIKeyJPJLDPWLTNOLEC-UHFFFAOYSA-N
XLogP3.13
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.27
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[6-[(5-bromo-2-pyridinyl)sulfanyl]-3-pyridinyl]methyl]-2-methoxyethanamine?
The IUPAC name of N-[[6-[(5-bromo-2-pyridinyl)sulfanyl]-3-pyridinyl]methyl]-2-methoxyethanamine (CID 80650841) is N-[[6-[(5-bromo-2-pyridinyl)sulfanyl]-3-pyridinyl]methyl]-2-methoxyethanamine.
What is the SMILES notation for N-[[6-[(5-bromo-2-pyridinyl)sulfanyl]-3-pyridinyl]methyl]-2-methoxyethanamine?
The canonical SMILES for N-[[6-[(5-bromo-2-pyridinyl)sulfanyl]-3-pyridinyl]methyl]-2-methoxyethanamine is COCCNCc1ccc(Sc2ccc(Br)cn2)nc1.
What is the InChIKey of N-[[6-[(5-bromo-2-pyridinyl)sulfanyl]-3-pyridinyl]methyl]-2-methoxyethanamine?
The InChIKey is JPJLDPWLTNOLEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrN3OS/c1-19-7-6-16-8-11-2-4-13(17-9-11)20-14-5-3-12(15)10-18-14/h2-5,9-10,16H,6-8H2,1H3.
What are the key properties of N-[[6-[(5-bromo-2-pyridinyl)sulfanyl]-3-pyridinyl]methyl]-2-methoxyethanamine?
N-[[6-[(5-bromo-2-pyridinyl)sulfanyl]-3-pyridinyl]methyl]-2-methoxyethanamine has a molecular weight of 354.27 g/mol, XLogP of 3.13, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[6-[(5-bromo-2-pyridinyl)sulfanyl]-3-pyridinyl]methyl]-2-methoxyethanamine is sourced from PubChem (CID 80650841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).