N-methyl-N-(1-methylsulfanylbutan-2-yl)-1-quinolin-6-ylethane-1,2-diamine

C17H25N3S — CID 115985680

IUPACN-methyl-N-(1-methylsulfanylbutan-2-yl)-1-quinolin-6-ylethane-1,2-diamine
SMILESCCC(CSC)N(C)C(CN)c1ccc2ncccc2c1
InChIInChI=1S/C17H25N3S/c1-4-15(12-21-3)20(2)17(11-18)14-7-8-16-13(10-14)6-5-9-19-16/h5-10,15,17H,4,11-12,18H2,1-3H3
InChIKeyHWCFTGIKLBWCHL-UHFFFAOYSA-N
MW303.47 g/mol
LogP3.31
Rot. Bonds7

About N-methyl-N-(1-methylsulfanylbutan-2-yl)-1-quinolin-6-ylethane-1,2-diamine

N-methyl-N-(1-methylsulfanylbutan-2-yl)-1-quinolin-6-ylethane-1,2-diamine (PubChem CID 115985680) has the molecular formula C17H25N3S and a molecular weight of 303.47 g/mol. Its IUPAC name is N-methyl-N-(1-methylsulfanylbutan-2-yl)-1-quinolin-6-ylethane-1,2-diamine.

Molecular Properties

Compound NameN-methyl-N-(1-methylsulfanylbutan-2-yl)-1-quinolin-6-ylethane-1,2-diamine
PubChem CID115985680
Molecular FormulaC17H25N3S
Molecular Weight303.47 g/mol
Exact Mass303.18
IUPAC NameN-methyl-N-(1-methylsulfanylbutan-2-yl)-1-quinolin-6-ylethane-1,2-diamine
SMILESCCC(CSC)N(C)C(CN)c1ccc2ncccc2c1
InChIInChI=1S/C17H25N3S/c1-4-15(12-21-3)20(2)17(11-18)14-7-8-16-13(10-14)6-5-9-19-16/h5-10,15,17H,4,11-12,18H2,1-3H3
InChIKeyHWCFTGIKLBWCHL-UHFFFAOYSA-N
XLogP3.31
TPSA42.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.47
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-(1-methylsulfanylbutan-2-yl)-1-quinolin-6-ylethane-1,2-diamine?
The IUPAC name of N-methyl-N-(1-methylsulfanylbutan-2-yl)-1-quinolin-6-ylethane-1,2-diamine (CID 115985680) is N-methyl-N-(1-methylsulfanylbutan-2-yl)-1-quinolin-6-ylethane-1,2-diamine.
What is the SMILES notation for N-methyl-N-(1-methylsulfanylbutan-2-yl)-1-quinolin-6-ylethane-1,2-diamine?
The canonical SMILES for N-methyl-N-(1-methylsulfanylbutan-2-yl)-1-quinolin-6-ylethane-1,2-diamine is CCC(CSC)N(C)C(CN)c1ccc2ncccc2c1.
What is the InChIKey of N-methyl-N-(1-methylsulfanylbutan-2-yl)-1-quinolin-6-ylethane-1,2-diamine?
The InChIKey is HWCFTGIKLBWCHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3S/c1-4-15(12-21-3)20(2)17(11-18)14-7-8-16-13(10-14)6-5-9-19-16/h5-10,15,17H,4,11-12,18H2,1-3H3.
What are the key properties of N-methyl-N-(1-methylsulfanylbutan-2-yl)-1-quinolin-6-ylethane-1,2-diamine?
N-methyl-N-(1-methylsulfanylbutan-2-yl)-1-quinolin-6-ylethane-1,2-diamine has a molecular weight of 303.47 g/mol, XLogP of 3.31, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-(1-methylsulfanylbutan-2-yl)-1-quinolin-6-ylethane-1,2-diamine is sourced from PubChem (CID 115985680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).