N-[1-(1-benzothiophen-2-yl)ethyl]-2,4-dichloroaniline

C16H13Cl2NS — CID 114909583

IUPACN-[1-(1-benzothiophen-2-yl)ethyl]-2,4-dichloroaniline
SMILESCC(Nc1ccc(Cl)cc1Cl)c1cc2ccccc2s1
InChIInChI=1S/C16H13Cl2NS/c1-10(19-14-7-6-12(17)9-13(14)18)16-8-11-4-2-3-5-15(11)20-16/h2-10,19H,1H3
InChIKeyUIGBNHFESVBEJG-UHFFFAOYSA-N
MW322.26 g/mol
LogP6.38
Rot. Bonds3

About N-[1-(1-benzothiophen-2-yl)ethyl]-2,4-dichloroaniline

N-[1-(1-benzothiophen-2-yl)ethyl]-2,4-dichloroaniline (PubChem CID 114909583) has the molecular formula C16H13Cl2NS and a molecular weight of 322.26 g/mol. Its IUPAC name is N-[1-(1-benzothiophen-2-yl)ethyl]-2,4-dichloroaniline.

Molecular Properties

Compound NameN-[1-(1-benzothiophen-2-yl)ethyl]-2,4-dichloroaniline
PubChem CID114909583
Molecular FormulaC16H13Cl2NS
Molecular Weight322.26 g/mol
Exact Mass321.01
IUPAC NameN-[1-(1-benzothiophen-2-yl)ethyl]-2,4-dichloroaniline
SMILESCC(Nc1ccc(Cl)cc1Cl)c1cc2ccccc2s1
InChIInChI=1S/C16H13Cl2NS/c1-10(19-14-7-6-12(17)9-13(14)18)16-8-11-4-2-3-5-15(11)20-16/h2-10,19H,1H3
InChIKeyUIGBNHFESVBEJG-UHFFFAOYSA-N
XLogP6.38
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.26
LogP ≤ 56.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[1-(1-benzothiophen-2-yl)ethyl]-4-bromo-2-chloroaniline
CID 114909697
N-[1-(1-benzothiophen-2-yl)ethyl]-2,3-dichloroaniline
CID 114909675
4-[1-(1-benzothiophen-2-yl)ethylamino]-2,6-dichlorophenol
CID 107678990
N-[1-(1,3-benzothiazol-2-yl)ethyl]-2,4-dichloroaniline
CID 43082359
N-[1-(1-benzothiophen-2-yl)ethyl]-3-chloro-4-methylaniline
CID 114909572
N-[1-(1-benzothiophen-2-yl)ethyl]-2-fluoro-5-methoxyaniline
CID 114909985
2,4-dichloro-N-(1-naphthalen-2-ylethyl)aniline
CID 43097452
2,4-dichloro-N-(1-phenylethyl)aniline
CID 43082155
N-[1-(1-benzothiophen-2-yl)ethyl]-2,5-dibromoaniline
CID 114909766
2,4-dichloro-N-[1-(2-chlorophenyl)ethyl]aniline
CID 43081262
2-[1-(1-benzothiophen-2-yl)ethylamino]benzoic acid
CID 114909694
N-[1-(1-benzothiophen-2-yl)ethyl]-2-bromo-5-fluoroaniline
CID 107633231

Frequently Asked Questions

What is the IUPAC name of N-[1-(1-benzothiophen-2-yl)ethyl]-2,4-dichloroaniline?
The IUPAC name of N-[1-(1-benzothiophen-2-yl)ethyl]-2,4-dichloroaniline (CID 114909583) is N-[1-(1-benzothiophen-2-yl)ethyl]-2,4-dichloroaniline.
What is the SMILES notation for N-[1-(1-benzothiophen-2-yl)ethyl]-2,4-dichloroaniline?
The canonical SMILES for N-[1-(1-benzothiophen-2-yl)ethyl]-2,4-dichloroaniline is CC(Nc1ccc(Cl)cc1Cl)c1cc2ccccc2s1.
What is the InChIKey of N-[1-(1-benzothiophen-2-yl)ethyl]-2,4-dichloroaniline?
The InChIKey is UIGBNHFESVBEJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Cl2NS/c1-10(19-14-7-6-12(17)9-13(14)18)16-8-11-4-2-3-5-15(11)20-16/h2-10,19H,1H3.
What are the key properties of N-[1-(1-benzothiophen-2-yl)ethyl]-2,4-dichloroaniline?
N-[1-(1-benzothiophen-2-yl)ethyl]-2,4-dichloroaniline has a molecular weight of 322.26 g/mol, XLogP of 6.38, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1-benzothiophen-2-yl)ethyl]-2,4-dichloroaniline is sourced from PubChem (CID 114909583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).