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

Analyze N-(isoquinolin-4-ylmethyl)-4-methylsulfinylbutan-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

H-1152
CID 448043
(S)-(+)-2-Methyl-1-[(4-methyl-5-isoquinolynyl)sulfonyl]homopiperazine
CID 9885023
(2R)-N-methyl-1-oxo-2-quinolin-3-ylthiane-2-carbothioamide
CID 45266365
(2R)-1-oxo-N-propyl-2-pyridin-3-ylthiane-2-carbothioamide
CID 45266380
(2R)-N-ethyl-1-oxo-2-pyridin-3-ylthiane-2-carbothioamide
CID 45266381
N,N-dimethyl-2-(quinolin-8-ylmethylamino)ethanesulfonamide
CID 106335672
UCSF678 dihydrochloride
CID 139007318
(2R)-N-butyl-1-oxo-2-pyridin-3-ylthiane-2-carbothioamide
CID 45266372
(2R)-1-oxo-N-propan-2-yl-2-pyridin-3-ylthiane-2-carbothioamide
CID 45266379
4-methyl-5-[[(7S)-7-methyl-1,4-diazepan-1-yl]sulfonyl]isoquinoline
CID 54096248
4-methyl-5-[[(2S)-2-methyl-1,4-diazepan-4-ium-1-yl]sulfonyl]isoquinoline
CID 25272051
(Isoquinolin-4-yl)methanamine
CID 12018692

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).