2-(1-benzothiophen-3-yl)-1-(4-chloro-3-methylphenyl)-N-methylethanamine

C18H18ClNS — CID 115823976

IUPAC2-(1-benzothiophen-3-yl)-1-(4-chloro-3-methylphenyl)-N-methylethanamine
SMILESCNC(Cc1csc2ccccc12)c1ccc(Cl)c(C)c1
InChIInChI=1S/C18H18ClNS/c1-12-9-13(7-8-16(12)19)17(20-2)10-14-11-21-18-6-4-3-5-15(14)18/h3-9,11,17,20H,10H2,1-2H3
InChIKeyCGVCFLFIPGOQGO-UHFFFAOYSA-N
MW315.87 g/mol
LogP5.37
Rot. Bonds4

About 2-(1-benzothiophen-3-yl)-1-(4-chloro-3-methylphenyl)-N-methylethanamine

2-(1-benzothiophen-3-yl)-1-(4-chloro-3-methylphenyl)-N-methylethanamine (PubChem CID 115823976) has the molecular formula C18H18ClNS and a molecular weight of 315.87 g/mol. Its IUPAC name is 2-(1-benzothiophen-3-yl)-1-(4-chloro-3-methylphenyl)-N-methylethanamine.

Molecular Properties

Compound Name2-(1-benzothiophen-3-yl)-1-(4-chloro-3-methylphenyl)-N-methylethanamine
PubChem CID115823976
Molecular FormulaC18H18ClNS
Molecular Weight315.87 g/mol
Exact Mass315.08
IUPAC Name2-(1-benzothiophen-3-yl)-1-(4-chloro-3-methylphenyl)-N-methylethanamine
SMILESCNC(Cc1csc2ccccc12)c1ccc(Cl)c(C)c1
InChIInChI=1S/C18H18ClNS/c1-12-9-13(7-8-16(12)19)17(20-2)10-14-11-21-18-6-4-3-5-15(14)18/h3-9,11,17,20H,10H2,1-2H3
InChIKeyCGVCFLFIPGOQGO-UHFFFAOYSA-N
XLogP5.37
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500315.87
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(1-benzothiophen-3-yl)-N-methyl-1-(2-methyl-4-pyridinyl)ethanamine
CID 106755028
2-(1-benzothiophen-3-yl)-N-methyl-1-pyrimidin-5-ylethanamine
CID 102923329
2-(1-benzothiophen-3-yl)-1-(2,3-dimethylphenyl)-N-methylethanamine
CID 115823499
[2-(1-benzothiophen-3-yl)-1-(4-bromo-3-chlorophenyl)ethyl]hydrazine
CID 105291718
[2-(1-benzothiophen-3-yl)-1-(3-chloro-4-iodophenyl)ethyl]hydrazine
CID 103217331
2-(1-benzothiophen-3-yl)-N-methyl-1-(3-methyl-2-pyridinyl)ethanamine
CID 63737255
2-(1-benzothiophen-3-yl)-1-(2-fluoro-5-methylphenyl)-N-methylethanamine
CID 115823769
2-(1-benzothiophen-3-yl)-1-(3-chloro-4-methylthiophen-2-yl)-N-ethylethanamine
CID 103405423
[2-(1-benzothiophen-3-yl)-1-(3,4-difluorophenyl)ethyl]hydrazine
CID 105197098
1-(1-benzothiophen-3-yl)-2-(3-chloro-4-pyridinyl)-N-methylethanamine
CID 115984876
1-(1-benzothiophen-3-yl)-N-methylbutan-2-amine
CID 63738839
1-(4-chloro-3-methylphenyl)-N-methyl-3-phenylpropan-1-amine
CID 115794283

Frequently Asked Questions

What is the IUPAC name of 2-(1-benzothiophen-3-yl)-1-(4-chloro-3-methylphenyl)-N-methylethanamine?
The IUPAC name of 2-(1-benzothiophen-3-yl)-1-(4-chloro-3-methylphenyl)-N-methylethanamine (CID 115823976) is 2-(1-benzothiophen-3-yl)-1-(4-chloro-3-methylphenyl)-N-methylethanamine.
What is the SMILES notation for 2-(1-benzothiophen-3-yl)-1-(4-chloro-3-methylphenyl)-N-methylethanamine?
The canonical SMILES for 2-(1-benzothiophen-3-yl)-1-(4-chloro-3-methylphenyl)-N-methylethanamine is CNC(Cc1csc2ccccc12)c1ccc(Cl)c(C)c1.
What is the InChIKey of 2-(1-benzothiophen-3-yl)-1-(4-chloro-3-methylphenyl)-N-methylethanamine?
The InChIKey is CGVCFLFIPGOQGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClNS/c1-12-9-13(7-8-16(12)19)17(20-2)10-14-11-21-18-6-4-3-5-15(14)18/h3-9,11,17,20H,10H2,1-2H3.
What are the key properties of 2-(1-benzothiophen-3-yl)-1-(4-chloro-3-methylphenyl)-N-methylethanamine?
2-(1-benzothiophen-3-yl)-1-(4-chloro-3-methylphenyl)-N-methylethanamine has a molecular weight of 315.87 g/mol, XLogP of 5.37, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzothiophen-3-yl)-1-(4-chloro-3-methylphenyl)-N-methylethanamine is sourced from PubChem (CID 115823976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).