N-(isoquinolin-4-ylmethyl)-4-methylsulfinylbutan-2-amine

C15H20N2OS — CID 115748527

IUPACN-(isoquinolin-4-ylmethyl)-4-methylsulfinylbutan-2-amine
SMILESCC(CCS(C)=O)NCc1cncc2ccccc12
InChIInChI=1S/C15H20N2OS/c1-12(7-8-19(2)18)17-11-14-10-16-9-13-5-3-4-6-15(13)14/h3-6,9-10,12,17H,7-8,11H2,1-2H3
InChIKeyCREUVKCFGKFWMW-UHFFFAOYSA-N
MW276.40 g/mol
LogP2.48
Rot. Bonds6

About N-(isoquinolin-4-ylmethyl)-4-methylsulfinylbutan-2-amine

N-(isoquinolin-4-ylmethyl)-4-methylsulfinylbutan-2-amine (PubChem CID 115748527) has the molecular formula C15H20N2OS and a molecular weight of 276.40 g/mol. Its IUPAC name is N-(isoquinolin-4-ylmethyl)-4-methylsulfinylbutan-2-amine.

Molecular Properties

Compound NameN-(isoquinolin-4-ylmethyl)-4-methylsulfinylbutan-2-amine
PubChem CID115748527
Molecular FormulaC15H20N2OS
Molecular Weight276.40 g/mol
Exact Mass276.13
IUPAC NameN-(isoquinolin-4-ylmethyl)-4-methylsulfinylbutan-2-amine
SMILESCC(CCS(C)=O)NCc1cncc2ccccc12
InChIInChI=1S/C15H20N2OS/c1-12(7-8-19(2)18)17-11-14-10-16-9-13-5-3-4-6-15(13)14/h3-6,9-10,12,17H,7-8,11H2,1-2H3
InChIKeyCREUVKCFGKFWMW-UHFFFAOYSA-N
XLogP2.48
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.40
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(isoquinolin-4-ylmethyl)pent-4-en-2-amine
CID 115748456
(1R)-N-(isoquinolin-4-ylmethyl)-1-pyridin-4-ylethanamine
CID 104503981
(2S)-4-[(R)-methylsulfinyl]-N-[[2-(trifluoromethyl)phenyl]methyl]butan-2-amine
CID 95975680
(1R)-N-(isoquinolin-4-ylmethyl)-1-(4-methylphenyl)ethanamine
CID 104503955
N-[(2-cyclopropylphenyl)methyl]-4-methylsulfinylbutan-2-amine
CID 113257702
N-(isoquinolin-4-ylmethyl)-5-methylhexan-1-amine
CID 115748477
N-(isoquinolin-4-ylmethyl)-1-thiophen-2-ylpropan-1-amine
CID 115904955
3-(isoquinolin-5-ylmethylamino)butan-1-ol
CID 83177363
N-(isoquinolin-4-ylmethyl)-1-(5-methyl-1,3-thiazol-2-yl)ethanamine
CID 115908048
N-(isoquinolin-4-ylmethyl)-2-phenylpropan-1-amine
CID 115748187
N-[(2-methyl-3-phenylimidazol-4-yl)methyl]-4-methylsulfinylbutan-2-amine
CID 115697782
N-(isoquinolin-5-ylmethyl)-4-methoxybutan-2-amine
CID 64606050

Frequently Asked Questions

What is the IUPAC name of N-(isoquinolin-4-ylmethyl)-4-methylsulfinylbutan-2-amine?
The IUPAC name of N-(isoquinolin-4-ylmethyl)-4-methylsulfinylbutan-2-amine (CID 115748527) is N-(isoquinolin-4-ylmethyl)-4-methylsulfinylbutan-2-amine.
What is the SMILES notation for N-(isoquinolin-4-ylmethyl)-4-methylsulfinylbutan-2-amine?
The canonical SMILES for N-(isoquinolin-4-ylmethyl)-4-methylsulfinylbutan-2-amine is CC(CCS(C)=O)NCc1cncc2ccccc12.
What is the InChIKey of N-(isoquinolin-4-ylmethyl)-4-methylsulfinylbutan-2-amine?
The InChIKey is CREUVKCFGKFWMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2OS/c1-12(7-8-19(2)18)17-11-14-10-16-9-13-5-3-4-6-15(13)14/h3-6,9-10,12,17H,7-8,11H2,1-2H3.
What are the key properties of N-(isoquinolin-4-ylmethyl)-4-methylsulfinylbutan-2-amine?
N-(isoquinolin-4-ylmethyl)-4-methylsulfinylbutan-2-amine has a molecular weight of 276.40 g/mol, XLogP of 2.48, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(isoquinolin-4-ylmethyl)-4-methylsulfinylbutan-2-amine is sourced from PubChem (CID 115748527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).