N-[1-(1-benzothiophen-2-yl)ethyl]-2,5-dibromoaniline

C16H13Br2NS — CID 114909766

IUPACN-[1-(1-benzothiophen-2-yl)ethyl]-2,5-dibromoaniline
SMILESCC(Nc1cc(Br)ccc1Br)c1cc2ccccc2s1
InChIInChI=1S/C16H13Br2NS/c1-10(19-14-9-12(17)6-7-13(14)18)16-8-11-4-2-3-5-15(11)20-16/h2-10,19H,1H3
InChIKeyGPEPQZPXIYVZEJ-UHFFFAOYSA-N
MW411.16 g/mol
LogP6.60
Rot. Bonds3

About N-[1-(1-benzothiophen-2-yl)ethyl]-2,5-dibromoaniline

N-[1-(1-benzothiophen-2-yl)ethyl]-2,5-dibromoaniline (PubChem CID 114909766) has the molecular formula C16H13Br2NS and a molecular weight of 411.16 g/mol. Its IUPAC name is N-[1-(1-benzothiophen-2-yl)ethyl]-2,5-dibromoaniline.

Molecular Properties

Compound NameN-[1-(1-benzothiophen-2-yl)ethyl]-2,5-dibromoaniline
PubChem CID114909766
Molecular FormulaC16H13Br2NS
Molecular Weight411.16 g/mol
Exact Mass408.91
IUPAC NameN-[1-(1-benzothiophen-2-yl)ethyl]-2,5-dibromoaniline
SMILESCC(Nc1cc(Br)ccc1Br)c1cc2ccccc2s1
InChIInChI=1S/C16H13Br2NS/c1-10(19-14-9-12(17)6-7-13(14)18)16-8-11-4-2-3-5-15(11)20-16/h2-10,19H,1H3
InChIKeyGPEPQZPXIYVZEJ-UHFFFAOYSA-N
XLogP6.60
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.16
LogP ≤ 56.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[1-(1-benzothiophen-2-yl)ethyl]-2-bromo-5-fluoroaniline
CID 107633231
N-[1-(1-benzothiophen-2-yl)ethyl]-5-bromo-2-methoxyaniline
CID 114909841
N-[1-(1-benzothiophen-2-yl)ethyl]-4-bromo-2-chloroaniline
CID 114909697
N-[1-(1-benzothiophen-2-yl)ethyl]-4-bromo-3-methoxyaniline
CID 114910028
N-[1-(1-benzothiophen-2-yl)ethyl]-2,3-dichloroaniline
CID 114909675
N-[1-(1-benzothiophen-2-yl)ethyl]-2,4-dichloroaniline
CID 114909583
(1S)-N-[1-(1-benzothiophen-2-yl)ethyl]-1-(3-bromophenyl)ethanamine
CID 104982875
(1R)-N-[1-(1-benzothiophen-2-yl)ethyl]-1-(2-bromophenyl)ethanamine
CID 104982881
2,5-dibromo-N-(1-naphthalen-1-ylethyl)aniline
CID 43736721
2-[1-(1-benzothiophen-2-yl)ethylamino]benzoic acid
CID 114909694
N-[1-(1-benzothiophen-2-yl)ethyl]-2,4,6-trimethylaniline
CID 114909796
N-[1-(1-benzothiophen-2-yl)ethyl]-4-methoxyaniline
CID 114909636

Frequently Asked Questions

What is the IUPAC name of N-[1-(1-benzothiophen-2-yl)ethyl]-2,5-dibromoaniline?
The IUPAC name of N-[1-(1-benzothiophen-2-yl)ethyl]-2,5-dibromoaniline (CID 114909766) is N-[1-(1-benzothiophen-2-yl)ethyl]-2,5-dibromoaniline.
What is the SMILES notation for N-[1-(1-benzothiophen-2-yl)ethyl]-2,5-dibromoaniline?
The canonical SMILES for N-[1-(1-benzothiophen-2-yl)ethyl]-2,5-dibromoaniline is CC(Nc1cc(Br)ccc1Br)c1cc2ccccc2s1.
What is the InChIKey of N-[1-(1-benzothiophen-2-yl)ethyl]-2,5-dibromoaniline?
The InChIKey is GPEPQZPXIYVZEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Br2NS/c1-10(19-14-9-12(17)6-7-13(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]-2,5-dibromoaniline?
N-[1-(1-benzothiophen-2-yl)ethyl]-2,5-dibromoaniline has a molecular weight of 411.16 g/mol, XLogP of 6.60, 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]-2,5-dibromoaniline is sourced from PubChem (CID 114909766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).