N-[1-benzothiophen-3-yl-(2,6-dichlorophenyl)methyl]ethanamine

C17H15Cl2NS — CID 43492363

IUPACN-[1-benzothiophen-3-yl-(2,6-dichlorophenyl)methyl]ethanamine
SMILESCCNC(c1c(Cl)cccc1Cl)c1csc2ccccc12
InChIInChI=1S/C17H15Cl2NS/c1-2-20-17(16-13(18)7-5-8-14(16)19)12-10-21-15-9-4-3-6-11(12)15/h3-10,17,20H,2H2,1H3
InChIKeyCQTNWMKHYWZNDM-UHFFFAOYSA-N
MW336.29 g/mol
LogP5.91
Rot. Bonds4

About N-[1-benzothiophen-3-yl-(2,6-dichlorophenyl)methyl]ethanamine

N-[1-benzothiophen-3-yl-(2,6-dichlorophenyl)methyl]ethanamine (PubChem CID 43492363) has the molecular formula C17H15Cl2NS and a molecular weight of 336.29 g/mol. Its IUPAC name is N-[1-benzothiophen-3-yl-(2,6-dichlorophenyl)methyl]ethanamine.

Molecular Properties

Compound NameN-[1-benzothiophen-3-yl-(2,6-dichlorophenyl)methyl]ethanamine
PubChem CID43492363
Molecular FormulaC17H15Cl2NS
Molecular Weight336.29 g/mol
Exact Mass335.03
IUPAC NameN-[1-benzothiophen-3-yl-(2,6-dichlorophenyl)methyl]ethanamine
SMILESCCNC(c1c(Cl)cccc1Cl)c1csc2ccccc12
InChIInChI=1S/C17H15Cl2NS/c1-2-20-17(16-13(18)7-5-8-14(16)19)12-10-21-15-9-4-3-6-11(12)15/h3-10,17,20H,2H2,1H3
InChIKeyCQTNWMKHYWZNDM-UHFFFAOYSA-N
XLogP5.91
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.29
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[1-benzothiophen-3-yl-(2-chloro-5-fluorophenyl)methyl]ethanamine
CID 105396957
N-[1-benzothiophen-3-yl(pyridin-4-yl)methyl]ethanamine
CID 43492304
N-[1-benzothiophen-3-yl-(4-bromophenyl)methyl]ethanamine
CID 43492345
1-(1-benzothiophen-3-yl)-2-(2-chlorophenyl)-N-ethylethanamine
CID 43492316
N-[1-benzothiophen-3-yl-(5-iodothiophen-3-yl)methyl]ethanamine
CID 79693289
N-[1-benzothiophen-3-yl-(4-methyl-1,3-thiazol-2-yl)methyl]ethanamine
CID 55108354
N-[1-benzothiophen-3-yl-(2-bromofuran-3-yl)methyl]ethanamine
CID 106851643
N-[1-benzothiophen-3-yl-(2,4-dibromophenyl)methyl]ethanamine
CID 107950423
N-[1-benzothiophen-3-yl-(3-methyltriazol-4-yl)methyl]ethanamine
CID 105043811
1-(1-benzothiophen-3-yl)-N-ethylbutan-1-amine
CID 43492291
N-[1-benzothiophen-3-yl(3,4-dihydro-2H-pyran-6-yl)methyl]ethanamine
CID 102648959
1-(1-benzothiophen-3-yl)-N-ethylprop-2-en-1-amine
CID 105001023

Frequently Asked Questions

What is the IUPAC name of N-[1-benzothiophen-3-yl-(2,6-dichlorophenyl)methyl]ethanamine?
The IUPAC name of N-[1-benzothiophen-3-yl-(2,6-dichlorophenyl)methyl]ethanamine (CID 43492363) is N-[1-benzothiophen-3-yl-(2,6-dichlorophenyl)methyl]ethanamine.
What is the SMILES notation for N-[1-benzothiophen-3-yl-(2,6-dichlorophenyl)methyl]ethanamine?
The canonical SMILES for N-[1-benzothiophen-3-yl-(2,6-dichlorophenyl)methyl]ethanamine is CCNC(c1c(Cl)cccc1Cl)c1csc2ccccc12.
What is the InChIKey of N-[1-benzothiophen-3-yl-(2,6-dichlorophenyl)methyl]ethanamine?
The InChIKey is CQTNWMKHYWZNDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15Cl2NS/c1-2-20-17(16-13(18)7-5-8-14(16)19)12-10-21-15-9-4-3-6-11(12)15/h3-10,17,20H,2H2,1H3.
What are the key properties of N-[1-benzothiophen-3-yl-(2,6-dichlorophenyl)methyl]ethanamine?
N-[1-benzothiophen-3-yl-(2,6-dichlorophenyl)methyl]ethanamine has a molecular weight of 336.29 g/mol, XLogP of 5.91, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-benzothiophen-3-yl-(2,6-dichlorophenyl)methyl]ethanamine is sourced from PubChem (CID 43492363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).