N-(2-butan-2-ylsulfanyl-1-isoquinolin-4-ylethyl)propan-1-amine

C18H26N2S — CID 65140966

IUPACN-(2-butan-2-ylsulfanyl-1-isoquinolin-4-ylethyl)propan-1-amine
SMILESCCCNC(CSC(C)CC)c1cncc2ccccc12
InChIInChI=1S/C18H26N2S/c1-4-10-20-18(13-21-14(3)5-2)17-12-19-11-15-8-6-7-9-16(15)17/h6-9,11-12,14,18,20H,4-5,10,13H2,1-3H3
InChIKeyUNNKLJXZHMQGJY-UHFFFAOYSA-N
MW302.49 g/mol
LogP4.81
Rot. Bonds8

About N-(2-butan-2-ylsulfanyl-1-isoquinolin-4-ylethyl)propan-1-amine

N-(2-butan-2-ylsulfanyl-1-isoquinolin-4-ylethyl)propan-1-amine (PubChem CID 65140966) 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-4-ylethyl)propan-1-amine.

Molecular Properties

Compound NameN-(2-butan-2-ylsulfanyl-1-isoquinolin-4-ylethyl)propan-1-amine
PubChem CID65140966
Molecular FormulaC18H26N2S
Molecular Weight302.49 g/mol
Exact Mass302.18
IUPAC NameN-(2-butan-2-ylsulfanyl-1-isoquinolin-4-ylethyl)propan-1-amine
SMILESCCCNC(CSC(C)CC)c1cncc2ccccc12
InChIInChI=1S/C18H26N2S/c1-4-10-20-18(13-21-14(3)5-2)17-12-19-11-15-8-6-7-9-16(15)17/h6-9,11-12,14,18,20H,4-5,10,13H2,1-3H3
InChIKeyUNNKLJXZHMQGJY-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

1-isoquinolin-4-yl-3-methyl-N-propylbutan-1-amine
CID 63939204
1-isoquinolin-4-yl-4-methyl-N-propylpentan-1-amine
CID 63940553
N-(2-butan-2-ylsulfanyl-1-isoquinolin-8-ylethyl)propan-1-amine
CID 103143600
N-(1-isoquinolin-5-yl-2-propan-2-ylsulfanylethyl)propan-1-amine
CID 65132080
2-ethyl-1-isoquinolin-4-yl-N-propylbutan-1-amine
CID 115856346
N-(2-butan-2-ylsulfanyl-1-pyridin-3-ylethyl)propan-1-amine
CID 65141692
N-ethyl-1-isoquinolin-4-yl-3-methylbutan-1-amine
CID 63939203
2-isoquinolin-4-yl-2-(propylamino)acetic acid
CID 104504256
N-(1-isoquinolin-4-yl-2,2-dimethoxyethyl)propan-1-amine
CID 79492792
2-butan-2-ylsulfanyl-N-ethyl-1-isoquinolin-8-ylethanamine
CID 103143599
N-(1-isoquinolin-5-yl-2-propylsulfanylethyl)propan-1-amine
CID 65129160
(1-isoquinolin-4-yl-2-methylsulfanylethyl)hydrazine
CID 105213889

Frequently Asked Questions

What is the IUPAC name of N-(2-butan-2-ylsulfanyl-1-isoquinolin-4-ylethyl)propan-1-amine?
The IUPAC name of N-(2-butan-2-ylsulfanyl-1-isoquinolin-4-ylethyl)propan-1-amine (CID 65140966) is N-(2-butan-2-ylsulfanyl-1-isoquinolin-4-ylethyl)propan-1-amine.
What is the SMILES notation for N-(2-butan-2-ylsulfanyl-1-isoquinolin-4-ylethyl)propan-1-amine?
The canonical SMILES for N-(2-butan-2-ylsulfanyl-1-isoquinolin-4-ylethyl)propan-1-amine is CCCNC(CSC(C)CC)c1cncc2ccccc12.
What is the InChIKey of N-(2-butan-2-ylsulfanyl-1-isoquinolin-4-ylethyl)propan-1-amine?
The InChIKey is UNNKLJXZHMQGJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2S/c1-4-10-20-18(13-21-14(3)5-2)17-12-19-11-15-8-6-7-9-16(15)17/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-4-ylethyl)propan-1-amine?
N-(2-butan-2-ylsulfanyl-1-isoquinolin-4-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-4-ylethyl)propan-1-amine is sourced from PubChem (CID 65140966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).