[4-(2-methoxyethylsulfanyl)quinolin-3-yl]methanamine

C13H16N2OS — CID 43669507

IUPAC[4-(2-methoxyethylsulfanyl)quinolin-3-yl]methanamine
SMILESCOCCSc1c(CN)cnc2ccccc12
InChIInChI=1S/C13H16N2OS/c1-16-6-7-17-13-10(8-14)9-15-12-5-3-2-4-11(12)13/h2-5,9H,6-8,14H2,1H3
InChIKeyNVOYKZRKORQPGG-UHFFFAOYSA-N
MW248.35 g/mol
LogP2.43
Rot. Bonds5

About [4-(2-methoxyethylsulfanyl)quinolin-3-yl]methanamine

[4-(2-methoxyethylsulfanyl)quinolin-3-yl]methanamine (PubChem CID 43669507) has the molecular formula C13H16N2OS and a molecular weight of 248.35 g/mol. Its IUPAC name is [4-(2-methoxyethylsulfanyl)quinolin-3-yl]methanamine.

Molecular Properties

Compound Name[4-(2-methoxyethylsulfanyl)quinolin-3-yl]methanamine
PubChem CID43669507
Molecular FormulaC13H16N2OS
Molecular Weight248.35 g/mol
Exact Mass248.10
IUPAC Name[4-(2-methoxyethylsulfanyl)quinolin-3-yl]methanamine
SMILESCOCCSc1c(CN)cnc2ccccc12
InChIInChI=1S/C13H16N2OS/c1-16-6-7-17-13-10(8-14)9-15-12-5-3-2-4-11(12)13/h2-5,9H,6-8,14H2,1H3
InChIKeyNVOYKZRKORQPGG-UHFFFAOYSA-N
XLogP2.43
TPSA48.14 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.35
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 [4-(2-methoxyethylsulfanyl)quinolin-3-yl]methanamine?
The IUPAC name of [4-(2-methoxyethylsulfanyl)quinolin-3-yl]methanamine (CID 43669507) is [4-(2-methoxyethylsulfanyl)quinolin-3-yl]methanamine.
What is the SMILES notation for [4-(2-methoxyethylsulfanyl)quinolin-3-yl]methanamine?
The canonical SMILES for [4-(2-methoxyethylsulfanyl)quinolin-3-yl]methanamine is COCCSc1c(CN)cnc2ccccc12.
What is the InChIKey of [4-(2-methoxyethylsulfanyl)quinolin-3-yl]methanamine?
The InChIKey is NVOYKZRKORQPGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2OS/c1-16-6-7-17-13-10(8-14)9-15-12-5-3-2-4-11(12)13/h2-5,9H,6-8,14H2,1H3.
What are the key properties of [4-(2-methoxyethylsulfanyl)quinolin-3-yl]methanamine?
[4-(2-methoxyethylsulfanyl)quinolin-3-yl]methanamine has a molecular weight of 248.35 g/mol, XLogP of 2.43, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-methoxyethylsulfanyl)quinolin-3-yl]methanamine is sourced from PubChem (CID 43669507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).