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

C15H12ClNOS — CID 54909117

IUPAC2-[(3-chloro-1-benzothiophen-2-yl)methoxy]aniline
SMILESNc1ccccc1OCc1sc2ccccc2c1Cl
InChIInChI=1S/C15H12ClNOS/c16-15-10-5-1-4-8-13(10)19-14(15)9-18-12-7-3-2-6-11(12)17/h1-8H,9,17H2
InChIKeyUMNGTQWGUQWPLY-UHFFFAOYSA-N
MW289.79 g/mol
LogP4.72
Rot. Bonds3

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

2-[(3-chloro-1-benzothiophen-2-yl)methoxy]aniline (PubChem CID 54909117) has the molecular formula C15H12ClNOS and a molecular weight of 289.79 g/mol. Its IUPAC name is 2-[(3-chloro-1-benzothiophen-2-yl)methoxy]aniline.

Molecular Properties

Compound Name2-[(3-chloro-1-benzothiophen-2-yl)methoxy]aniline
PubChem CID54909117
Molecular FormulaC15H12ClNOS
Molecular Weight289.79 g/mol
Exact Mass289.03
IUPAC Name2-[(3-chloro-1-benzothiophen-2-yl)methoxy]aniline
SMILESNc1ccccc1OCc1sc2ccccc2c1Cl
InChIInChI=1S/C15H12ClNOS/c16-15-10-5-1-4-8-13(10)19-14(15)9-18-12-7-3-2-6-11(12)17/h1-8H,9,17H2
InChIKeyUMNGTQWGUQWPLY-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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Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-1-benzothiophen-2-yl)methoxy]aniline?
The IUPAC name of 2-[(3-chloro-1-benzothiophen-2-yl)methoxy]aniline (CID 54909117) is 2-[(3-chloro-1-benzothiophen-2-yl)methoxy]aniline.
What is the SMILES notation for 2-[(3-chloro-1-benzothiophen-2-yl)methoxy]aniline?
The canonical SMILES for 2-[(3-chloro-1-benzothiophen-2-yl)methoxy]aniline is Nc1ccccc1OCc1sc2ccccc2c1Cl.
What is the InChIKey of 2-[(3-chloro-1-benzothiophen-2-yl)methoxy]aniline?
The InChIKey is UMNGTQWGUQWPLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClNOS/c16-15-10-5-1-4-8-13(10)19-14(15)9-18-12-7-3-2-6-11(12)17/h1-8H,9,17H2.
What are the key properties of 2-[(3-chloro-1-benzothiophen-2-yl)methoxy]aniline?
2-[(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 2-[(3-chloro-1-benzothiophen-2-yl)methoxy]aniline is sourced from PubChem (CID 54909117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).