N-(2-butan-2-ylsulfanyl-1-isoquinolin-8-ylethyl)propan-1-amine

C18H26N2S — CID 103143600

IUPACN-(2-butan-2-ylsulfanyl-1-isoquinolin-8-ylethyl)propan-1-amine
SMILESCCCNC(CSC(C)CC)c1cccc2ccncc12
InChIInChI=1S/C18H26N2S/c1-4-10-20-18(13-21-14(3)5-2)16-8-6-7-15-9-11-19-12-17(15)16/h6-9,11-12,14,18,20H,4-5,10,13H2,1-3H3
InChIKeyGVYYTJFIOWDJQE-UHFFFAOYSA-N
MW302.49 g/mol
LogP4.81
Rot. Bonds8

About N-(2-butan-2-ylsulfanyl-1-isoquinolin-8-ylethyl)propan-1-amine

N-(2-butan-2-ylsulfanyl-1-isoquinolin-8-ylethyl)propan-1-amine (PubChem CID 103143600) has the molecular formula C18H26N2S and a molecular weight of 302.49 g/mol. Its IUPAC name is N-(2-butan-2-ylsulfanyl-1-isoquinolin-8-ylethyl)propan-1-amine.

Molecular Properties

Compound NameN-(2-butan-2-ylsulfanyl-1-isoquinolin-8-ylethyl)propan-1-amine
PubChem CID103143600
Molecular FormulaC18H26N2S
Molecular Weight302.49 g/mol
Exact Mass302.18
IUPAC NameN-(2-butan-2-ylsulfanyl-1-isoquinolin-8-ylethyl)propan-1-amine
SMILESCCCNC(CSC(C)CC)c1cccc2ccncc12
InChIInChI=1S/C18H26N2S/c1-4-10-20-18(13-21-14(3)5-2)16-8-6-7-15-9-11-19-12-17(15)16/h6-9,11-12,14,18,20H,4-5,10,13H2,1-3H3
InChIKeyGVYYTJFIOWDJQE-UHFFFAOYSA-N
XLogP4.81
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.49
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-butan-2-ylsulfanyl-N-ethyl-1-isoquinolin-8-ylethanamine
CID 103143599
N-(1-isoquinolin-5-yl-2-propan-2-ylsulfanylethyl)propan-1-amine
CID 65132080
N-(2-butan-2-ylsulfanyl-1-isoquinolin-4-ylethyl)propan-1-amine
CID 65140966
4,4,4-trifluoro-1-isoquinolin-8-yl-N-propylbutan-1-amine
CID 103136036
N-(2-butan-2-ylsulfanyl-1-pyridin-3-ylethyl)propan-1-amine
CID 65141692
1-isoquinolin-8-yl-2-methyl-N-propylpropan-1-amine
CID 103135847
N-(1-isoquinolin-5-yl-2-propylsulfanylethyl)propan-1-amine
CID 65129160
1-isoquinolin-8-yl-N-methylpropan-1-amine
CID 103136782
N-[isoquinolin-8-yl(pyrimidin-5-yl)methyl]propan-1-amine
CID 103137707
1-isoquinolin-8-yl-2-methoxy-N-propylbutan-1-amine
CID 103143789
N-(2-butan-2-ylsulfanyl-1-quinolin-6-ylethyl)propan-1-amine
CID 81228662
1-isoquinolin-8-yl-N-methylbutan-1-amine
CID 103136371

Frequently Asked Questions

What is the IUPAC name of N-(2-butan-2-ylsulfanyl-1-isoquinolin-8-ylethyl)propan-1-amine?
The IUPAC name of N-(2-butan-2-ylsulfanyl-1-isoquinolin-8-ylethyl)propan-1-amine (CID 103143600) is N-(2-butan-2-ylsulfanyl-1-isoquinolin-8-ylethyl)propan-1-amine.
What is the SMILES notation for N-(2-butan-2-ylsulfanyl-1-isoquinolin-8-ylethyl)propan-1-amine?
The canonical SMILES for N-(2-butan-2-ylsulfanyl-1-isoquinolin-8-ylethyl)propan-1-amine is CCCNC(CSC(C)CC)c1cccc2ccncc12.
What is the InChIKey of N-(2-butan-2-ylsulfanyl-1-isoquinolin-8-ylethyl)propan-1-amine?
The InChIKey is GVYYTJFIOWDJQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2S/c1-4-10-20-18(13-21-14(3)5-2)16-8-6-7-15-9-11-19-12-17(15)16/h6-9,11-12,14,18,20H,4-5,10,13H2,1-3H3.
What are the key properties of N-(2-butan-2-ylsulfanyl-1-isoquinolin-8-ylethyl)propan-1-amine?
N-(2-butan-2-ylsulfanyl-1-isoquinolin-8-ylethyl)propan-1-amine has a molecular weight of 302.49 g/mol, XLogP of 4.81, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-butan-2-ylsulfanyl-1-isoquinolin-8-ylethyl)propan-1-amine is sourced from PubChem (CID 103143600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).