2-(2-chloro-4-methylphenyl)-N-ethyl-1-(2-methylsulfanylphenyl)ethanamine

C18H22ClNS — CID 106866868

IUPAC2-(2-chloro-4-methylphenyl)-N-ethyl-1-(2-methylsulfanylphenyl)ethanamine
SMILESCCNC(Cc1ccc(C)cc1Cl)c1ccccc1SC
InChIInChI=1S/C18H22ClNS/c1-4-20-17(15-7-5-6-8-18(15)21-3)12-14-10-9-13(2)11-16(14)19/h5-11,17,20H,4,12H2,1-3H3
InChIKeyWNBCOAPPCGZAJE-UHFFFAOYSA-N
MW319.90 g/mol
LogP5.26
Rot. Bonds6

About 2-(2-chloro-4-methylphenyl)-N-ethyl-1-(2-methylsulfanylphenyl)ethanamine

2-(2-chloro-4-methylphenyl)-N-ethyl-1-(2-methylsulfanylphenyl)ethanamine (PubChem CID 106866868) has the molecular formula C18H22ClNS and a molecular weight of 319.90 g/mol. Its IUPAC name is 2-(2-chloro-4-methylphenyl)-N-ethyl-1-(2-methylsulfanylphenyl)ethanamine.

Molecular Properties

Compound Name2-(2-chloro-4-methylphenyl)-N-ethyl-1-(2-methylsulfanylphenyl)ethanamine
PubChem CID106866868
Molecular FormulaC18H22ClNS
Molecular Weight319.90 g/mol
Exact Mass319.12
IUPAC Name2-(2-chloro-4-methylphenyl)-N-ethyl-1-(2-methylsulfanylphenyl)ethanamine
SMILESCCNC(Cc1ccc(C)cc1Cl)c1ccccc1SC
InChIInChI=1S/C18H22ClNS/c1-4-20-17(15-7-5-6-8-18(15)21-3)12-14-10-9-13(2)11-16(14)19/h5-11,17,20H,4,12H2,1-3H3
InChIKeyWNBCOAPPCGZAJE-UHFFFAOYSA-N
XLogP5.26
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500319.90
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

[2-(2-chloro-4-methylphenyl)-1-(2-methylsulfanylphenyl)ethyl]hydrazine
CID 106868542
N-ethyl-2-(4-fluoro-2-methylphenyl)-1-(2-methylsulfanylphenyl)ethanamine
CID 105051078
2-(2-chloro-4-methylphenyl)-1-(2-methylsulfanylphenyl)ethanol
CID 106868019
1-(2-chloro-4-methylphenyl)-2-(2-chlorophenyl)-N-ethylethanamine
CID 106856990
2-(2-chloro-4-fluorophenyl)-1-(2-chloro-4-methylphenyl)-N-ethylethanamine
CID 106857271
2-(2,6-dichlorophenyl)-N-ethyl-1-(2-methylsulfanylphenyl)ethanamine
CID 115830311
2-(2,4-dichlorophenyl)-N-ethyl-1-(2-fluoro-5-methylphenyl)ethanamine
CID 63412980
1-(5-bromo-2-fluorophenyl)-2-(2-chloro-4-methylphenyl)-N-ethylethanamine
CID 106867876
N-[2-(2-chloro-4-methylphenyl)-1-(2-methylphenyl)ethyl]propan-1-amine
CID 106866272
1-(4-bromo-2-methylphenyl)-2-(2-chloro-4-methylphenyl)-N-ethylethanamine
CID 106867000
2-(4-bromo-2-chlorophenyl)-N-ethyl-1-(2-fluoro-4-methylphenyl)ethanamine
CID 105037902
1-(4-bromophenyl)-2-(2-chloro-4-methylphenyl)-N-ethylethanamine
CID 106867838

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-4-methylphenyl)-N-ethyl-1-(2-methylsulfanylphenyl)ethanamine?
The IUPAC name of 2-(2-chloro-4-methylphenyl)-N-ethyl-1-(2-methylsulfanylphenyl)ethanamine (CID 106866868) is 2-(2-chloro-4-methylphenyl)-N-ethyl-1-(2-methylsulfanylphenyl)ethanamine.
What is the SMILES notation for 2-(2-chloro-4-methylphenyl)-N-ethyl-1-(2-methylsulfanylphenyl)ethanamine?
The canonical SMILES for 2-(2-chloro-4-methylphenyl)-N-ethyl-1-(2-methylsulfanylphenyl)ethanamine is CCNC(Cc1ccc(C)cc1Cl)c1ccccc1SC.
What is the InChIKey of 2-(2-chloro-4-methylphenyl)-N-ethyl-1-(2-methylsulfanylphenyl)ethanamine?
The InChIKey is WNBCOAPPCGZAJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClNS/c1-4-20-17(15-7-5-6-8-18(15)21-3)12-14-10-9-13(2)11-16(14)19/h5-11,17,20H,4,12H2,1-3H3.
What are the key properties of 2-(2-chloro-4-methylphenyl)-N-ethyl-1-(2-methylsulfanylphenyl)ethanamine?
2-(2-chloro-4-methylphenyl)-N-ethyl-1-(2-methylsulfanylphenyl)ethanamine has a molecular weight of 319.90 g/mol, XLogP of 5.26, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-4-methylphenyl)-N-ethyl-1-(2-methylsulfanylphenyl)ethanamine is sourced from PubChem (CID 106866868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).