N-[1-(1-benzothiophen-2-yl)ethyl]-4-bromo-2-chloroaniline

C16H13BrClNS — CID 114909697

IUPACN-[1-(1-benzothiophen-2-yl)ethyl]-4-bromo-2-chloroaniline
SMILESCC(Nc1ccc(Br)cc1Cl)c1cc2ccccc2s1
InChIInChI=1S/C16H13BrClNS/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
InChIKeyWOBXIAJNGPODNW-UHFFFAOYSA-N
MW366.71 g/mol
LogP6.49
Rot. Bonds3

About N-[1-(1-benzothiophen-2-yl)ethyl]-4-bromo-2-chloroaniline

N-[1-(1-benzothiophen-2-yl)ethyl]-4-bromo-2-chloroaniline (PubChem CID 114909697) has the molecular formula C16H13BrClNS and a molecular weight of 366.71 g/mol. Its IUPAC name is N-[1-(1-benzothiophen-2-yl)ethyl]-4-bromo-2-chloroaniline.

Molecular Properties

Compound NameN-[1-(1-benzothiophen-2-yl)ethyl]-4-bromo-2-chloroaniline
PubChem CID114909697
Molecular FormulaC16H13BrClNS
Molecular Weight366.71 g/mol
Exact Mass364.96
IUPAC NameN-[1-(1-benzothiophen-2-yl)ethyl]-4-bromo-2-chloroaniline
SMILESCC(Nc1ccc(Br)cc1Cl)c1cc2ccccc2s1
InChIInChI=1S/C16H13BrClNS/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
InChIKeyWOBXIAJNGPODNW-UHFFFAOYSA-N
XLogP6.49
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.71
LogP ≤ 56.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[1-(1-benzothiophen-2-yl)ethyl]-2,4-dichloroaniline
CID 114909583
N-[1-(1-benzothiophen-2-yl)ethyl]-2,5-dibromoaniline
CID 114909766
N-[1-(1-benzothiophen-2-yl)ethyl]-5-bromo-2-methoxyaniline
CID 114909841
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-benzothiophen-2-yl)ethyl]-2-bromo-5-fluoroaniline
CID 107633231
N-[1-(1-benzothiophen-2-yl)ethyl]-3-chloro-4-methylaniline
CID 114909572
4-bromo-N-[1-(4-bromo-2-chlorophenyl)ethyl]-2-chloroaniline
CID 82773321
(1S)-N-[1-(1-benzothiophen-2-yl)ethyl]-1-(3-bromophenyl)ethanamine
CID 104982875
4-bromo-2-chloro-N-propan-2-ylaniline
CID 43236856
2-[1-(1-benzothiophen-2-yl)ethylamino]benzoic acid
CID 114909694
2-[1-(4-bromo-2-chloroanilino)ethyl]benzene-1,3-diol
CID 107710545

Frequently Asked Questions

What is the IUPAC name of N-[1-(1-benzothiophen-2-yl)ethyl]-4-bromo-2-chloroaniline?
The IUPAC name of N-[1-(1-benzothiophen-2-yl)ethyl]-4-bromo-2-chloroaniline (CID 114909697) is N-[1-(1-benzothiophen-2-yl)ethyl]-4-bromo-2-chloroaniline.
What is the SMILES notation for N-[1-(1-benzothiophen-2-yl)ethyl]-4-bromo-2-chloroaniline?
The canonical SMILES for N-[1-(1-benzothiophen-2-yl)ethyl]-4-bromo-2-chloroaniline is CC(Nc1ccc(Br)cc1Cl)c1cc2ccccc2s1.
What is the InChIKey of N-[1-(1-benzothiophen-2-yl)ethyl]-4-bromo-2-chloroaniline?
The InChIKey is WOBXIAJNGPODNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrClNS/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]-4-bromo-2-chloroaniline?
N-[1-(1-benzothiophen-2-yl)ethyl]-4-bromo-2-chloroaniline has a molecular weight of 366.71 g/mol, XLogP of 6.49, 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]-4-bromo-2-chloroaniline is sourced from PubChem (CID 114909697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).