2-butan-2-ylsulfanyl-N-ethyl-1-isoquinolin-8-ylethanamine

C17H24N2S — CID 103143599

IUPAC2-butan-2-ylsulfanyl-N-ethyl-1-isoquinolin-8-ylethanamine
SMILESCCNC(CSC(C)CC)c1cccc2ccncc12
InChIInChI=1S/C17H24N2S/c1-4-13(3)20-12-17(19-5-2)15-8-6-7-14-9-10-18-11-16(14)15/h6-11,13,17,19H,4-5,12H2,1-3H3
InChIKeyNLHSTPKZSHJMOH-UHFFFAOYSA-N
MW288.46 g/mol
LogP4.42
Rot. Bonds7

About 2-butan-2-ylsulfanyl-N-ethyl-1-isoquinolin-8-ylethanamine

2-butan-2-ylsulfanyl-N-ethyl-1-isoquinolin-8-ylethanamine (PubChem CID 103143599) has the molecular formula C17H24N2S and a molecular weight of 288.46 g/mol. Its IUPAC name is 2-butan-2-ylsulfanyl-N-ethyl-1-isoquinolin-8-ylethanamine.

Molecular Properties

Compound Name2-butan-2-ylsulfanyl-N-ethyl-1-isoquinolin-8-ylethanamine
PubChem CID103143599
Molecular FormulaC17H24N2S
Molecular Weight288.46 g/mol
Exact Mass288.17
IUPAC Name2-butan-2-ylsulfanyl-N-ethyl-1-isoquinolin-8-ylethanamine
SMILESCCNC(CSC(C)CC)c1cccc2ccncc12
InChIInChI=1S/C17H24N2S/c1-4-13(3)20-12-17(19-5-2)15-8-6-7-14-9-10-18-11-16(14)15/h6-11,13,17,19H,4-5,12H2,1-3H3
InChIKeyNLHSTPKZSHJMOH-UHFFFAOYSA-N
XLogP4.42
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.46
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2-butan-2-ylsulfanyl-1-isoquinolin-8-ylethyl)propan-1-amine
CID 103143600
1-isoquinolin-8-yl-N-methylpropan-1-amine
CID 103136782
2-butan-2-ylsulfanyl-N-ethyl-1-(2-methylphenyl)ethanamine
CID 64612599
N-(1-isoquinolin-5-yl-2-propan-2-ylsulfanylethyl)propan-1-amine
CID 65132080
2-cyclohexyl-N-ethyl-1-isoquinolin-8-ylethanamine
CID 103136574
N-ethyl-1-isoquinolin-8-yl-2-propylpentan-1-amine
CID 103138048
N,2-diethyl-1-isoquinolin-8-ylhexan-1-amine
CID 103136570
N-ethyl-3-(furan-2-yl)-1-isoquinolin-8-ylpropan-1-amine
CID 103136933
N-(2-butan-2-ylsulfanyl-1-isoquinolin-4-ylethyl)propan-1-amine
CID 65140966
1-isoquinolin-8-yl-N-methylbutan-1-amine
CID 103136371
N-ethyl-1-isoquinolin-5-yl-2-propan-2-yloxyethanamine
CID 105143581
2-butan-2-ylsulfanyl-N-ethyl-1-phenylethanamine
CID 64613420

Frequently Asked Questions

What is the IUPAC name of 2-butan-2-ylsulfanyl-N-ethyl-1-isoquinolin-8-ylethanamine?
The IUPAC name of 2-butan-2-ylsulfanyl-N-ethyl-1-isoquinolin-8-ylethanamine (CID 103143599) is 2-butan-2-ylsulfanyl-N-ethyl-1-isoquinolin-8-ylethanamine.
What is the SMILES notation for 2-butan-2-ylsulfanyl-N-ethyl-1-isoquinolin-8-ylethanamine?
The canonical SMILES for 2-butan-2-ylsulfanyl-N-ethyl-1-isoquinolin-8-ylethanamine is CCNC(CSC(C)CC)c1cccc2ccncc12.
What is the InChIKey of 2-butan-2-ylsulfanyl-N-ethyl-1-isoquinolin-8-ylethanamine?
The InChIKey is NLHSTPKZSHJMOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2S/c1-4-13(3)20-12-17(19-5-2)15-8-6-7-14-9-10-18-11-16(14)15/h6-11,13,17,19H,4-5,12H2,1-3H3.
What are the key properties of 2-butan-2-ylsulfanyl-N-ethyl-1-isoquinolin-8-ylethanamine?
2-butan-2-ylsulfanyl-N-ethyl-1-isoquinolin-8-ylethanamine has a molecular weight of 288.46 g/mol, XLogP of 4.42, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butan-2-ylsulfanyl-N-ethyl-1-isoquinolin-8-ylethanamine is sourced from PubChem (CID 103143599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).