4-bromo-2-chloro-N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)aniline

C15H13BrClNS — CID 79213452

IUPAC4-bromo-2-chloro-N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)aniline
SMILESClc1cc(Br)ccc1NCC1Cc2ccccc2S1
InChIInChI=1S/C15H13BrClNS/c16-11-5-6-14(13(17)8-11)18-9-12-7-10-3-1-2-4-15(10)19-12/h1-6,8,12,18H,7,9H2
InChIKeyKCUOYNKEBVGYTG-UHFFFAOYSA-N
MW354.70 g/mol
LogP5.23
Rot. Bonds3

About 4-bromo-2-chloro-N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)aniline

4-bromo-2-chloro-N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)aniline (PubChem CID 79213452) has the molecular formula C15H13BrClNS and a molecular weight of 354.70 g/mol. Its IUPAC name is 4-bromo-2-chloro-N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)aniline.

Molecular Properties

Compound Name4-bromo-2-chloro-N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)aniline
PubChem CID79213452
Molecular FormulaC15H13BrClNS
Molecular Weight354.70 g/mol
Exact Mass352.96
IUPAC Name4-bromo-2-chloro-N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)aniline
SMILESClc1cc(Br)ccc1NCC1Cc2ccccc2S1
InChIInChI=1S/C15H13BrClNS/c16-11-5-6-14(13(17)8-11)18-9-12-7-10-3-1-2-4-15(10)19-12/h1-6,8,12,18H,7,9H2
InChIKeyKCUOYNKEBVGYTG-UHFFFAOYSA-N
XLogP5.23
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.70
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-bromo-3-chloro-N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)aniline
CID 103479061
4-chloro-N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-2-fluoroaniline
CID 79222390
4-chloro-2-(2,3-dihydro-1-benzothiophen-2-ylmethylamino)benzonitrile
CID 79222333
3-bromo-N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-4-fluoroaniline
CID 104777667
N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-2-propylaniline
CID 79222167
N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-4-iodoaniline
CID 79213442
N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-3,4-dimethylaniline
CID 79212123
4-bromo-N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-3-methoxyaniline
CID 82867450
N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-1,3-dimethylpyrazol-4-amine
CID 102805298
1-chloro-N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)propan-2-amine
CID 79224418
N-[4-(2,3-dihydro-1-benzothiophen-2-ylmethylamino)phenyl]acetamide
CID 79212993
(1R)-1-(4-chlorophenyl)-N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)ethanamine
CID 81353201

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-chloro-N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)aniline?
The IUPAC name of 4-bromo-2-chloro-N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)aniline (CID 79213452) is 4-bromo-2-chloro-N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)aniline.
What is the SMILES notation for 4-bromo-2-chloro-N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)aniline?
The canonical SMILES for 4-bromo-2-chloro-N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)aniline is Clc1cc(Br)ccc1NCC1Cc2ccccc2S1.
What is the InChIKey of 4-bromo-2-chloro-N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)aniline?
The InChIKey is KCUOYNKEBVGYTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrClNS/c16-11-5-6-14(13(17)8-11)18-9-12-7-10-3-1-2-4-15(10)19-12/h1-6,8,12,18H,7,9H2.
What are the key properties of 4-bromo-2-chloro-N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)aniline?
4-bromo-2-chloro-N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)aniline has a molecular weight of 354.70 g/mol, XLogP of 5.23, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-chloro-N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)aniline is sourced from PubChem (CID 79213452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).