N-(1-benzothiophen-3-ylmethyl)-4-bromo-2-chloroaniline

C15H11BrClNS — CID 55197503

IUPACN-(1-benzothiophen-3-ylmethyl)-4-bromo-2-chloroaniline
SMILESClc1cc(Br)ccc1NCc1csc2ccccc12
InChIInChI=1S/C15H11BrClNS/c16-11-5-6-14(13(17)7-11)18-8-10-9-19-15-4-2-1-3-12(10)15/h1-7,9,18H,8H2
InChIKeyPPDCRWAYLAOWSU-UHFFFAOYSA-N
MW352.68 g/mol
LogP5.93
Rot. Bonds3

About N-(1-benzothiophen-3-ylmethyl)-4-bromo-2-chloroaniline

N-(1-benzothiophen-3-ylmethyl)-4-bromo-2-chloroaniline (PubChem CID 55197503) has the molecular formula C15H11BrClNS and a molecular weight of 352.68 g/mol. Its IUPAC name is N-(1-benzothiophen-3-ylmethyl)-4-bromo-2-chloroaniline.

Molecular Properties

Compound NameN-(1-benzothiophen-3-ylmethyl)-4-bromo-2-chloroaniline
PubChem CID55197503
Molecular FormulaC15H11BrClNS
Molecular Weight352.68 g/mol
Exact Mass350.95
IUPAC NameN-(1-benzothiophen-3-ylmethyl)-4-bromo-2-chloroaniline
SMILESClc1cc(Br)ccc1NCc1csc2ccccc12
InChIInChI=1S/C15H11BrClNS/c16-11-5-6-14(13(17)7-11)18-8-10-9-19-15-4-2-1-3-12(10)15/h1-7,9,18H,8H2
InChIKeyPPDCRWAYLAOWSU-UHFFFAOYSA-N
XLogP5.93
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.68
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-(1-benzothiophen-3-ylmethyl)-5-bromo-2-methylaniline
CID 63445567
4-bromo-2-chloro-N-(quinolin-4-ylmethyl)aniline
CID 63866864
N-(1-benzothiophen-3-ylmethyl)-2,6-dichloroaniline
CID 65468569
N-(1-benzothiophen-3-ylmethyl)-4-bromo-2,5-difluoroaniline
CID 107609618
N-(1-benzothiophen-3-ylmethyl)-2,4-dimethylaniline
CID 63418099
4-bromo-2-chloro-N-(isoquinolin-4-ylmethyl)aniline
CID 104503841
N-(1-benzothiophen-3-ylmethyl)-2-chloropyridin-3-amine
CID 62699234
N-(1-benzothiophen-3-ylmethyl)-3-chloro-4-methylaniline
CID 63418536
1-N-(1-benzothiophen-3-ylmethyl)-4-methylbenzene-1,2-diamine
CID 115125075
N-(1-benzothiophen-3-ylmethyl)-4-iodo-2-methylaniline
CID 63440961
N-(1-benzothiophen-3-ylmethyl)-2,4-dibromo-5-methoxyaniline
CID 103411269
4-bromo-2-chloro-N-[(5-chloroquinolin-8-yl)methyl]aniline
CID 115959103

Frequently Asked Questions

What is the IUPAC name of N-(1-benzothiophen-3-ylmethyl)-4-bromo-2-chloroaniline?
The IUPAC name of N-(1-benzothiophen-3-ylmethyl)-4-bromo-2-chloroaniline (CID 55197503) is N-(1-benzothiophen-3-ylmethyl)-4-bromo-2-chloroaniline.
What is the SMILES notation for N-(1-benzothiophen-3-ylmethyl)-4-bromo-2-chloroaniline?
The canonical SMILES for N-(1-benzothiophen-3-ylmethyl)-4-bromo-2-chloroaniline is Clc1cc(Br)ccc1NCc1csc2ccccc12.
What is the InChIKey of N-(1-benzothiophen-3-ylmethyl)-4-bromo-2-chloroaniline?
The InChIKey is PPDCRWAYLAOWSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrClNS/c16-11-5-6-14(13(17)7-11)18-8-10-9-19-15-4-2-1-3-12(10)15/h1-7,9,18H,8H2.
What are the key properties of N-(1-benzothiophen-3-ylmethyl)-4-bromo-2-chloroaniline?
N-(1-benzothiophen-3-ylmethyl)-4-bromo-2-chloroaniline has a molecular weight of 352.68 g/mol, XLogP of 5.93, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzothiophen-3-ylmethyl)-4-bromo-2-chloroaniline is sourced from PubChem (CID 55197503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).