5-bromo-N-(2-methyl-2-thiophen-2-ylpropyl)isoquinolin-1-amine

C17H17BrN2S — CID 106539136

IUPAC5-bromo-N-(2-methyl-2-thiophen-2-ylpropyl)isoquinolin-1-amine
SMILESCC(C)(CNc1nccc2c(Br)cccc12)c1cccs1
InChIInChI=1S/C17H17BrN2S/c1-17(2,15-7-4-10-21-15)11-20-16-13-5-3-6-14(18)12(13)8-9-19-16/h3-10H,11H2,1-2H3,(H,19,20)
InChIKeyZKCXALIFHXOXSH-UHFFFAOYSA-N
MW361.31 g/mol
LogP5.45
Rot. Bonds4

About 5-bromo-N-(2-methyl-2-thiophen-2-ylpropyl)isoquinolin-1-amine

5-bromo-N-(2-methyl-2-thiophen-2-ylpropyl)isoquinolin-1-amine (PubChem CID 106539136) has the molecular formula C17H17BrN2S and a molecular weight of 361.31 g/mol. Its IUPAC name is 5-bromo-N-(2-methyl-2-thiophen-2-ylpropyl)isoquinolin-1-amine.

Molecular Properties

Compound Name5-bromo-N-(2-methyl-2-thiophen-2-ylpropyl)isoquinolin-1-amine
PubChem CID106539136
Molecular FormulaC17H17BrN2S
Molecular Weight361.31 g/mol
Exact Mass360.03
IUPAC Name5-bromo-N-(2-methyl-2-thiophen-2-ylpropyl)isoquinolin-1-amine
SMILESCC(C)(CNc1nccc2c(Br)cccc12)c1cccs1
InChIInChI=1S/C17H17BrN2S/c1-17(2,15-7-4-10-21-15)11-20-16-13-5-3-6-14(18)12(13)8-9-19-16/h3-10H,11H2,1-2H3,(H,19,20)
InChIKeyZKCXALIFHXOXSH-UHFFFAOYSA-N
XLogP5.45
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.31
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-(2-methyl-2-thiophen-2-ylpropyl)isoquinolin-1-amine?
The IUPAC name of 5-bromo-N-(2-methyl-2-thiophen-2-ylpropyl)isoquinolin-1-amine (CID 106539136) is 5-bromo-N-(2-methyl-2-thiophen-2-ylpropyl)isoquinolin-1-amine.
What is the SMILES notation for 5-bromo-N-(2-methyl-2-thiophen-2-ylpropyl)isoquinolin-1-amine?
The canonical SMILES for 5-bromo-N-(2-methyl-2-thiophen-2-ylpropyl)isoquinolin-1-amine is CC(C)(CNc1nccc2c(Br)cccc12)c1cccs1.
What is the InChIKey of 5-bromo-N-(2-methyl-2-thiophen-2-ylpropyl)isoquinolin-1-amine?
The InChIKey is ZKCXALIFHXOXSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrN2S/c1-17(2,15-7-4-10-21-15)11-20-16-13-5-3-6-14(18)12(13)8-9-19-16/h3-10H,11H2,1-2H3,(H,19,20).
What are the key properties of 5-bromo-N-(2-methyl-2-thiophen-2-ylpropyl)isoquinolin-1-amine?
5-bromo-N-(2-methyl-2-thiophen-2-ylpropyl)isoquinolin-1-amine has a molecular weight of 361.31 g/mol, XLogP of 5.45, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-(2-methyl-2-thiophen-2-ylpropyl)isoquinolin-1-amine is sourced from PubChem (CID 106539136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).