N-[[2-(3-methylbutan-2-ylsulfanyl)quinolin-3-yl]methyl]propan-1-amine

C18H26N2S — CID 107761589

IUPACN-[[2-(3-methylbutan-2-ylsulfanyl)quinolin-3-yl]methyl]propan-1-amine
SMILESCCCNCc1cc2ccccc2nc1SC(C)C(C)C
InChIInChI=1S/C18H26N2S/c1-5-10-19-12-16-11-15-8-6-7-9-17(15)20-18(16)21-14(4)13(2)3/h6-9,11,13-14,19H,5,10,12H2,1-4H3
InChIKeyWYJSQEOPTUYSMI-UHFFFAOYSA-N
MW302.49 g/mol
LogP4.87
Rot. Bonds7

About N-[[2-(3-methylbutan-2-ylsulfanyl)quinolin-3-yl]methyl]propan-1-amine

N-[[2-(3-methylbutan-2-ylsulfanyl)quinolin-3-yl]methyl]propan-1-amine (PubChem CID 107761589) has the molecular formula C18H26N2S and a molecular weight of 302.49 g/mol. Its IUPAC name is N-[[2-(3-methylbutan-2-ylsulfanyl)quinolin-3-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[2-(3-methylbutan-2-ylsulfanyl)quinolin-3-yl]methyl]propan-1-amine
PubChem CID107761589
Molecular FormulaC18H26N2S
Molecular Weight302.49 g/mol
Exact Mass302.18
IUPAC NameN-[[2-(3-methylbutan-2-ylsulfanyl)quinolin-3-yl]methyl]propan-1-amine
SMILESCCCNCc1cc2ccccc2nc1SC(C)C(C)C
InChIInChI=1S/C18H26N2S/c1-5-10-19-12-16-11-15-8-6-7-9-17(15)20-18(16)21-14(4)13(2)3/h6-9,11,13-14,19H,5,10,12H2,1-4H3
InChIKeyWYJSQEOPTUYSMI-UHFFFAOYSA-N
XLogP4.87
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.49
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[[2-(3-methylbutan-2-ylsulfanyl)quinolin-3-yl]methyl]propan-1-amine?
The IUPAC name of N-[[2-(3-methylbutan-2-ylsulfanyl)quinolin-3-yl]methyl]propan-1-amine (CID 107761589) is N-[[2-(3-methylbutan-2-ylsulfanyl)quinolin-3-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[2-(3-methylbutan-2-ylsulfanyl)quinolin-3-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[2-(3-methylbutan-2-ylsulfanyl)quinolin-3-yl]methyl]propan-1-amine is CCCNCc1cc2ccccc2nc1SC(C)C(C)C.
What is the InChIKey of N-[[2-(3-methylbutan-2-ylsulfanyl)quinolin-3-yl]methyl]propan-1-amine?
The InChIKey is WYJSQEOPTUYSMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2S/c1-5-10-19-12-16-11-15-8-6-7-9-17(15)20-18(16)21-14(4)13(2)3/h6-9,11,13-14,19H,5,10,12H2,1-4H3.
What are the key properties of N-[[2-(3-methylbutan-2-ylsulfanyl)quinolin-3-yl]methyl]propan-1-amine?
N-[[2-(3-methylbutan-2-ylsulfanyl)quinolin-3-yl]methyl]propan-1-amine has a molecular weight of 302.49 g/mol, XLogP of 4.87, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(3-methylbutan-2-ylsulfanyl)quinolin-3-yl]methyl]propan-1-amine is sourced from PubChem (CID 107761589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).