2-(2-chloro-4-methylphenyl)-1-(3-ethyl-1,4-dithian-2-yl)-N-methylethanamine

C16H24ClNS2 — CID 106868659

IUPAC2-(2-chloro-4-methylphenyl)-1-(3-ethyl-1,4-dithian-2-yl)-N-methylethanamine
SMILESCCC1SCCSC1C(Cc1ccc(C)cc1Cl)NC
InChIInChI=1S/C16H24ClNS2/c1-4-15-16(20-8-7-19-15)14(18-3)10-12-6-5-11(2)9-13(12)17/h5-6,9,14-16,18H,4,7-8,10H2,1-3H3
InChIKeyZMMDFCMYIRWTFN-UHFFFAOYSA-N
MW329.96 g/mol
LogP4.41
Rot. Bonds5

About 2-(2-chloro-4-methylphenyl)-1-(3-ethyl-1,4-dithian-2-yl)-N-methylethanamine

2-(2-chloro-4-methylphenyl)-1-(3-ethyl-1,4-dithian-2-yl)-N-methylethanamine (PubChem CID 106868659) has the molecular formula C16H24ClNS2 and a molecular weight of 329.96 g/mol. Its IUPAC name is 2-(2-chloro-4-methylphenyl)-1-(3-ethyl-1,4-dithian-2-yl)-N-methylethanamine.

Molecular Properties

Compound Name2-(2-chloro-4-methylphenyl)-1-(3-ethyl-1,4-dithian-2-yl)-N-methylethanamine
PubChem CID106868659
Molecular FormulaC16H24ClNS2
Molecular Weight329.96 g/mol
Exact Mass329.10
IUPAC Name2-(2-chloro-4-methylphenyl)-1-(3-ethyl-1,4-dithian-2-yl)-N-methylethanamine
SMILESCCC1SCCSC1C(Cc1ccc(C)cc1Cl)NC
InChIInChI=1S/C16H24ClNS2/c1-4-15-16(20-8-7-19-15)14(18-3)10-12-6-5-11(2)9-13(12)17/h5-6,9,14-16,18H,4,7-8,10H2,1-3H3
InChIKeyZMMDFCMYIRWTFN-UHFFFAOYSA-N
XLogP4.41
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.96
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-chloro-3-fluorophenyl)-1-(3-ethyl-1,4-dithian-2-yl)-N-methylethanamine
CID 107885067
2-(5-bromo-2-fluorophenyl)-1-(3-ethyl-1,4-dithian-2-yl)-N-methylethanamine
CID 115387818
2-(2,5-dimethylphenyl)-N-ethyl-1-(3-ethyl-1,4-dithian-2-yl)ethanamine
CID 115387941
2-(2,4-dichlorophenyl)-1-(3-ethyl-1,4-dithian-2-yl)ethanol
CID 115386317
2-(2-chloro-4-methylphenyl)-N-methyl-1-(2-methylcyclopropyl)ethanamine
CID 106866952
2-(2-chloro-4-methylphenyl)-1-cyclobutyl-N-methylethanamine
CID 106866254
1-(3-ethyl-1,4-dithian-2-yl)-2-(4-iodophenyl)-N-methylethanamine
CID 115387699
1-(3-ethyl-1,4-dithian-2-yl)-2-(3-fluorophenyl)-N-methylethanamine
CID 115387815
[1-(3-ethyl-1,4-dithian-2-yl)-2-(4-fluoro-2-methylphenyl)ethyl]hydrazine
CID 105259997
1-(3-ethyl-1,4-dithian-2-yl)-N-methyl-2-(4-methyl-1,3-thiazol-2-yl)ethanamine
CID 113299721
2-(4-chloro-1,3-dimethylpyrazol-5-yl)-1-(3-ethyl-1,4-dithian-2-yl)-N-methylethanamine
CID 115387887
[2-(5-chloro-2-fluorophenyl)-1-(3-ethyl-1,4-dithian-2-yl)ethyl]hydrazine
CID 103053681

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-4-methylphenyl)-1-(3-ethyl-1,4-dithian-2-yl)-N-methylethanamine?
The IUPAC name of 2-(2-chloro-4-methylphenyl)-1-(3-ethyl-1,4-dithian-2-yl)-N-methylethanamine (CID 106868659) is 2-(2-chloro-4-methylphenyl)-1-(3-ethyl-1,4-dithian-2-yl)-N-methylethanamine.
What is the SMILES notation for 2-(2-chloro-4-methylphenyl)-1-(3-ethyl-1,4-dithian-2-yl)-N-methylethanamine?
The canonical SMILES for 2-(2-chloro-4-methylphenyl)-1-(3-ethyl-1,4-dithian-2-yl)-N-methylethanamine is CCC1SCCSC1C(Cc1ccc(C)cc1Cl)NC.
What is the InChIKey of 2-(2-chloro-4-methylphenyl)-1-(3-ethyl-1,4-dithian-2-yl)-N-methylethanamine?
The InChIKey is ZMMDFCMYIRWTFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24ClNS2/c1-4-15-16(20-8-7-19-15)14(18-3)10-12-6-5-11(2)9-13(12)17/h5-6,9,14-16,18H,4,7-8,10H2,1-3H3.
What are the key properties of 2-(2-chloro-4-methylphenyl)-1-(3-ethyl-1,4-dithian-2-yl)-N-methylethanamine?
2-(2-chloro-4-methylphenyl)-1-(3-ethyl-1,4-dithian-2-yl)-N-methylethanamine has a molecular weight of 329.96 g/mol, XLogP of 4.41, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-4-methylphenyl)-1-(3-ethyl-1,4-dithian-2-yl)-N-methylethanamine is sourced from PubChem (CID 106868659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).