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

C15H13BrClNS — CID 79220622

IUPAC5-bromo-2-chloro-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)aniline
SMILESClc1ccc(Br)cc1NCC1CSc2ccccc21
InChIInChI=1S/C15H13BrClNS/c16-11-5-6-13(17)14(7-11)18-8-10-9-19-15-4-2-1-3-12(10)15/h1-7,10,18H,8-9H2
InChIKeyWJLPWNCLDQIMQL-UHFFFAOYSA-N
MW354.70 g/mol
LogP5.40
Rot. Bonds3

About 5-bromo-2-chloro-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)aniline

5-bromo-2-chloro-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)aniline (PubChem CID 79220622) has the molecular formula C15H13BrClNS and a molecular weight of 354.70 g/mol. Its IUPAC name is 5-bromo-2-chloro-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)aniline.

Molecular Properties

Compound Name5-bromo-2-chloro-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)aniline
PubChem CID79220622
Molecular FormulaC15H13BrClNS
Molecular Weight354.70 g/mol
Exact Mass352.96
IUPAC Name5-bromo-2-chloro-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)aniline
SMILESClc1ccc(Br)cc1NCC1CSc2ccccc21
InChIInChI=1S/C15H13BrClNS/c16-11-5-6-13(17)14(7-11)18-8-10-9-19-15-4-2-1-3-12(10)15/h1-7,10,18H,8-9H2
InChIKeyWJLPWNCLDQIMQL-UHFFFAOYSA-N
XLogP5.40
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 ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-5-bromo-2-chloroaniline
CID 66419693
4-chloro-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-3-fluoroaniline
CID 79221543
3-[(5-bromo-2-chlorophenoxy)methyl]-2,3-dihydro-1-benzothiophene
CID 79220792
4-bromo-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-2,6-difluoroaniline
CID 79221398
3-bromo-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-2-methylaniline
CID 107633521
2-(chloromethyl)-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)aniline
CID 79225982
2-bromo-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-5-methoxyaniline
CID 79221632
4-chloro-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-3-methoxyaniline
CID 107621394
N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-2-propylaniline
CID 79220693
N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-2-methoxy-5-methylaniline
CID 79223316
N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)propan-2-amine
CID 79212606
2-chloro-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)propan-1-amine
CID 79227011

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-chloro-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)aniline?
The IUPAC name of 5-bromo-2-chloro-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)aniline (CID 79220622) is 5-bromo-2-chloro-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)aniline.
What is the SMILES notation for 5-bromo-2-chloro-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)aniline?
The canonical SMILES for 5-bromo-2-chloro-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)aniline is Clc1ccc(Br)cc1NCC1CSc2ccccc21.
What is the InChIKey of 5-bromo-2-chloro-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)aniline?
The InChIKey is WJLPWNCLDQIMQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrClNS/c16-11-5-6-13(17)14(7-11)18-8-10-9-19-15-4-2-1-3-12(10)15/h1-7,10,18H,8-9H2.
What are the key properties of 5-bromo-2-chloro-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)aniline?
5-bromo-2-chloro-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)aniline has a molecular weight of 354.70 g/mol, XLogP of 5.40, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-chloro-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)aniline is sourced from PubChem (CID 79220622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).