4-[(3-chloro-1-benzothiophen-2-yl)methoxy]aniline

C15H12ClNOS — CID 54909291

IUPAC4-[(3-chloro-1-benzothiophen-2-yl)methoxy]aniline
SMILESNc1ccc(OCc2sc3ccccc3c2Cl)cc1
InChIInChI=1S/C15H12ClNOS/c16-15-12-3-1-2-4-13(12)19-14(15)9-18-11-7-5-10(17)6-8-11/h1-8H,9,17H2
InChIKeyZAISFBVUCMFNNG-UHFFFAOYSA-N
MW289.79 g/mol
LogP4.72
Rot. Bonds3

About 4-[(3-chloro-1-benzothiophen-2-yl)methoxy]aniline

4-[(3-chloro-1-benzothiophen-2-yl)methoxy]aniline (PubChem CID 54909291) has the molecular formula C15H12ClNOS and a molecular weight of 289.79 g/mol. Its IUPAC name is 4-[(3-chloro-1-benzothiophen-2-yl)methoxy]aniline.

Molecular Properties

Compound Name4-[(3-chloro-1-benzothiophen-2-yl)methoxy]aniline
PubChem CID54909291
Molecular FormulaC15H12ClNOS
Molecular Weight289.79 g/mol
Exact Mass289.03
IUPAC Name4-[(3-chloro-1-benzothiophen-2-yl)methoxy]aniline
SMILESNc1ccc(OCc2sc3ccccc3c2Cl)cc1
InChIInChI=1S/C15H12ClNOS/c16-15-12-3-1-2-4-13(12)19-14(15)9-18-11-7-5-10(17)6-8-11/h1-8H,9,17H2
InChIKeyZAISFBVUCMFNNG-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': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-chloro-1-benzothiophen-2-yl)methoxy]aniline?
The IUPAC name of 4-[(3-chloro-1-benzothiophen-2-yl)methoxy]aniline (CID 54909291) is 4-[(3-chloro-1-benzothiophen-2-yl)methoxy]aniline.
What is the SMILES notation for 4-[(3-chloro-1-benzothiophen-2-yl)methoxy]aniline?
The canonical SMILES for 4-[(3-chloro-1-benzothiophen-2-yl)methoxy]aniline is Nc1ccc(OCc2sc3ccccc3c2Cl)cc1.
What is the InChIKey of 4-[(3-chloro-1-benzothiophen-2-yl)methoxy]aniline?
The InChIKey is ZAISFBVUCMFNNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClNOS/c16-15-12-3-1-2-4-13(12)19-14(15)9-18-11-7-5-10(17)6-8-11/h1-8H,9,17H2.
What are the key properties of 4-[(3-chloro-1-benzothiophen-2-yl)methoxy]aniline?
4-[(3-chloro-1-benzothiophen-2-yl)methoxy]aniline 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-[(3-chloro-1-benzothiophen-2-yl)methoxy]aniline is sourced from PubChem (CID 54909291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).