4-(1-benzothiophen-3-ylmethoxy)-2-chloroaniline

C15H12ClNOS — CID 55230322

IUPAC4-(1-benzothiophen-3-ylmethoxy)-2-chloroaniline
SMILESNc1ccc(OCc2csc3ccccc23)cc1Cl
InChIInChI=1S/C15H12ClNOS/c16-13-7-11(5-6-14(13)17)18-8-10-9-19-15-4-2-1-3-12(10)15/h1-7,9H,8,17H2
InChIKeyXZYRLGUGLCTSKE-UHFFFAOYSA-N
MW289.79 g/mol
LogP4.72
Rot. Bonds3

About 4-(1-benzothiophen-3-ylmethoxy)-2-chloroaniline

4-(1-benzothiophen-3-ylmethoxy)-2-chloroaniline (PubChem CID 55230322) has the molecular formula C15H12ClNOS and a molecular weight of 289.79 g/mol. Its IUPAC name is 4-(1-benzothiophen-3-ylmethoxy)-2-chloroaniline.

Molecular Properties

Compound Name4-(1-benzothiophen-3-ylmethoxy)-2-chloroaniline
PubChem CID55230322
Molecular FormulaC15H12ClNOS
Molecular Weight289.79 g/mol
Exact Mass289.03
IUPAC Name4-(1-benzothiophen-3-ylmethoxy)-2-chloroaniline
SMILESNc1ccc(OCc2csc3ccccc23)cc1Cl
InChIInChI=1S/C15H12ClNOS/c16-13-7-11(5-6-14(13)17)18-8-10-9-19-15-4-2-1-3-12(10)15/h1-7,9H,8,17H2
InChIKeyXZYRLGUGLCTSKE-UHFFFAOYSA-N
XLogP4.72
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.79
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-(1-benzothiophen-3-ylmethoxy)benzoic acid
CID 63744516
[2-(1-benzothiophen-3-ylmethoxy)-5-chlorophenyl]methanamine
CID 63743324
2-(1-benzothiophen-3-ylmethoxy)-4-chlorobenzenecarbothioamide
CID 114323220
3-[(2-chlorophenoxy)methyl]-1-benzothiophen-6-amine
CID 117178087
4-(1-benzothiophen-3-ylmethoxy)-3-chlorobenzaldehyde
CID 63743151
2-(1-benzothiophen-3-ylmethoxy)-4-chlorobenzoic acid
CID 63744829
3-[[2-(bromomethyl)-4-chlorophenoxy]methyl]-1-benzothiophene
CID 63739324
4-(1-benzothiophen-3-ylmethoxy)-3-methoxyaniline
CID 63744670
3-[[2-(bromomethyl)-3-chlorophenoxy]methyl]-1-benzothiophene
CID 114320887
1-[4-(1-benzothiophen-3-ylmethoxy)phenyl]propan-1-ol
CID 63738620
3-[4-(1-benzothiophen-3-ylmethoxy)phenyl]propanoic acid
CID 23082921
3-[(2-methoxyphenoxy)methyl]-1-benzothiophene
CID 117170894

Frequently Asked Questions

What is the IUPAC name of 4-(1-benzothiophen-3-ylmethoxy)-2-chloroaniline?
The IUPAC name of 4-(1-benzothiophen-3-ylmethoxy)-2-chloroaniline (CID 55230322) is 4-(1-benzothiophen-3-ylmethoxy)-2-chloroaniline.
What is the SMILES notation for 4-(1-benzothiophen-3-ylmethoxy)-2-chloroaniline?
The canonical SMILES for 4-(1-benzothiophen-3-ylmethoxy)-2-chloroaniline is Nc1ccc(OCc2csc3ccccc23)cc1Cl.
What is the InChIKey of 4-(1-benzothiophen-3-ylmethoxy)-2-chloroaniline?
The InChIKey is XZYRLGUGLCTSKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClNOS/c16-13-7-11(5-6-14(13)17)18-8-10-9-19-15-4-2-1-3-12(10)15/h1-7,9H,8,17H2.
What are the key properties of 4-(1-benzothiophen-3-ylmethoxy)-2-chloroaniline?
4-(1-benzothiophen-3-ylmethoxy)-2-chloroaniline has a molecular weight of 289.79 g/mol, XLogP of 4.72, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-benzothiophen-3-ylmethoxy)-2-chloroaniline is sourced from PubChem (CID 55230322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).