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

C15H13BrClNS — CID 103479061

IUPAC2-bromo-3-chloro-N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)aniline
SMILESClc1cccc(NCC2Cc3ccccc3S2)c1Br
InChIInChI=1S/C15H13BrClNS/c16-15-12(17)5-3-6-13(15)18-9-11-8-10-4-1-2-7-14(10)19-11/h1-7,11,18H,8-9H2
InChIKeyDPZFIPXCNTYFCH-UHFFFAOYSA-N
MW354.70 g/mol
LogP5.23
Rot. Bonds3

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

2-bromo-3-chloro-N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)aniline (PubChem CID 103479061) has the molecular formula C15H13BrClNS and a molecular weight of 354.70 g/mol. Its IUPAC name is 2-bromo-3-chloro-N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)aniline.

Molecular Properties

Compound Name2-bromo-3-chloro-N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)aniline
PubChem CID103479061
Molecular FormulaC15H13BrClNS
Molecular Weight354.70 g/mol
Exact Mass352.96
IUPAC Name2-bromo-3-chloro-N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)aniline
SMILESClc1cccc(NCC2Cc3ccccc3S2)c1Br
InChIInChI=1S/C15H13BrClNS/c16-15-12(17)5-3-6-13(15)18-9-11-8-10-4-1-2-7-14(10)19-11/h1-7,11,18H,8-9H2
InChIKeyDPZFIPXCNTYFCH-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

4-bromo-2-chloro-N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)aniline
CID 79213452
4-chloro-N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-2-fluoroaniline
CID 79222390
N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-2-propylaniline
CID 79222167
2,6-dibromo-N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-4-methylaniline
CID 79213445
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)-1,3-dimethylpyrazol-4-amine
CID 102805298
2-bromo-3-chloro-N-(3,4-dihydro-1H-isochromen-1-ylmethyl)aniline
CID 103479154
4-bromo-N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-3-methoxyaniline
CID 82867450
N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-3,4-dimethylaniline
CID 79212123
2-(3-bromo-2-methylbutyl)-2,3-dihydro-1-benzothiophene
CID 79228756
1-chloro-N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)propan-2-amine
CID 79224418

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-chloro-N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)aniline?
The IUPAC name of 2-bromo-3-chloro-N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)aniline (CID 103479061) is 2-bromo-3-chloro-N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)aniline.
What is the SMILES notation for 2-bromo-3-chloro-N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)aniline?
The canonical SMILES for 2-bromo-3-chloro-N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)aniline is Clc1cccc(NCC2Cc3ccccc3S2)c1Br.
What is the InChIKey of 2-bromo-3-chloro-N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)aniline?
The InChIKey is DPZFIPXCNTYFCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrClNS/c16-15-12(17)5-3-6-13(15)18-9-11-8-10-4-1-2-7-14(10)19-11/h1-7,11,18H,8-9H2.
What are the key properties of 2-bromo-3-chloro-N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)aniline?
2-bromo-3-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 2-bromo-3-chloro-N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)aniline is sourced from PubChem (CID 103479061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).