3-(7-chloroquinolin-4-yl)-2-methyl-4-(4-methylsulfanylphenyl)butane-1,2-diamine

C21H24ClN3S — CID 57228441

IUPAC3-(7-chloroquinolin-4-yl)-2-methyl-4-(4-methylsulfanylphenyl)butane-1,2-diamine
SMILESCSc1ccc(CC(c2ccnc3cc(Cl)ccc23)C(C)(N)CN)cc1
InChIInChI=1S/C21H24ClN3S/c1-21(24,13-23)19(11-14-3-6-16(26-2)7-4-14)17-9-10-25-20-12-15(22)5-8-18(17)20/h3-10,12,19H,11,13,23-24H2,1-2H3
InChIKeyBVFCHEHOGKBEIC-UHFFFAOYSA-N
MW385.96 g/mol
LogP4.61
Rot. Bonds6

About 3-(7-chloroquinolin-4-yl)-2-methyl-4-(4-methylsulfanylphenyl)butane-1,2-diamine

3-(7-chloroquinolin-4-yl)-2-methyl-4-(4-methylsulfanylphenyl)butane-1,2-diamine (PubChem CID 57228441) has the molecular formula C21H24ClN3S and a molecular weight of 385.96 g/mol. Its IUPAC name is 3-(7-chloroquinolin-4-yl)-2-methyl-4-(4-methylsulfanylphenyl)butane-1,2-diamine.

Molecular Properties

Compound Name3-(7-chloroquinolin-4-yl)-2-methyl-4-(4-methylsulfanylphenyl)butane-1,2-diamine
PubChem CID57228441
Molecular FormulaC21H24ClN3S
Molecular Weight385.96 g/mol
Exact Mass385.14
IUPAC Name3-(7-chloroquinolin-4-yl)-2-methyl-4-(4-methylsulfanylphenyl)butane-1,2-diamine
SMILESCSc1ccc(CC(c2ccnc3cc(Cl)ccc23)C(C)(N)CN)cc1
InChIInChI=1S/C21H24ClN3S/c1-21(24,13-23)19(11-14-3-6-16(26-2)7-4-14)17-9-10-25-20-12-15(22)5-8-18(17)20/h3-10,12,19H,11,13,23-24H2,1-2H3
InChIKeyBVFCHEHOGKBEIC-UHFFFAOYSA-N
XLogP4.61
TPSA64.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.96
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(7-chloroquinolin-4-yl)-2-methyl-4-(4-methylsulfanylphenyl)butane-1,2-diamine?
The IUPAC name of 3-(7-chloroquinolin-4-yl)-2-methyl-4-(4-methylsulfanylphenyl)butane-1,2-diamine (CID 57228441) is 3-(7-chloroquinolin-4-yl)-2-methyl-4-(4-methylsulfanylphenyl)butane-1,2-diamine.
What is the SMILES notation for 3-(7-chloroquinolin-4-yl)-2-methyl-4-(4-methylsulfanylphenyl)butane-1,2-diamine?
The canonical SMILES for 3-(7-chloroquinolin-4-yl)-2-methyl-4-(4-methylsulfanylphenyl)butane-1,2-diamine is CSc1ccc(CC(c2ccnc3cc(Cl)ccc23)C(C)(N)CN)cc1.
What is the InChIKey of 3-(7-chloroquinolin-4-yl)-2-methyl-4-(4-methylsulfanylphenyl)butane-1,2-diamine?
The InChIKey is BVFCHEHOGKBEIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN3S/c1-21(24,13-23)19(11-14-3-6-16(26-2)7-4-14)17-9-10-25-20-12-15(22)5-8-18(17)20/h3-10,12,19H,11,13,23-24H2,1-2H3.
What are the key properties of 3-(7-chloroquinolin-4-yl)-2-methyl-4-(4-methylsulfanylphenyl)butane-1,2-diamine?
3-(7-chloroquinolin-4-yl)-2-methyl-4-(4-methylsulfanylphenyl)butane-1,2-diamine has a molecular weight of 385.96 g/mol, XLogP of 4.61, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-chloroquinolin-4-yl)-2-methyl-4-(4-methylsulfanylphenyl)butane-1,2-diamine is sourced from PubChem (CID 57228441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).