2-[3-(aminomethyl)-1-benzothiophen-2-yl]-5-methoxyaniline

C16H16N2OS — CID 46228259

IUPAC2-[3-(aminomethyl)-1-benzothiophen-2-yl]-5-methoxyaniline
SMILESCOc1ccc(-c2sc3ccccc3c2CN)c(N)c1
InChIInChI=1S/C16H16N2OS/c1-19-10-6-7-12(14(18)8-10)16-13(9-17)11-4-2-3-5-15(11)20-16/h2-8H,9,17-18H2,1H3
InChIKeyKQJSJXLNXWWOSG-UHFFFAOYSA-N
MW284.38 g/mol
LogP3.62
Rot. Bonds3

About 2-[3-(aminomethyl)-1-benzothiophen-2-yl]-5-methoxyaniline

2-[3-(aminomethyl)-1-benzothiophen-2-yl]-5-methoxyaniline (PubChem CID 46228259) has the molecular formula C16H16N2OS and a molecular weight of 284.38 g/mol. Its IUPAC name is 2-[3-(aminomethyl)-1-benzothiophen-2-yl]-5-methoxyaniline.

Molecular Properties

Compound Name2-[3-(aminomethyl)-1-benzothiophen-2-yl]-5-methoxyaniline
PubChem CID46228259
Molecular FormulaC16H16N2OS
Molecular Weight284.38 g/mol
Exact Mass284.10
IUPAC Name2-[3-(aminomethyl)-1-benzothiophen-2-yl]-5-methoxyaniline
SMILESCOc1ccc(-c2sc3ccccc3c2CN)c(N)c1
InChIInChI=1S/C16H16N2OS/c1-19-10-6-7-12(14(18)8-10)16-13(9-17)11-4-2-3-5-15(11)20-16/h2-8H,9,17-18H2,1H3
InChIKeyKQJSJXLNXWWOSG-UHFFFAOYSA-N
XLogP3.62
TPSA61.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(aminomethyl)-1-benzothiophen-2-yl]-5-methoxyaniline?
The IUPAC name of 2-[3-(aminomethyl)-1-benzothiophen-2-yl]-5-methoxyaniline (CID 46228259) is 2-[3-(aminomethyl)-1-benzothiophen-2-yl]-5-methoxyaniline.
What is the SMILES notation for 2-[3-(aminomethyl)-1-benzothiophen-2-yl]-5-methoxyaniline?
The canonical SMILES for 2-[3-(aminomethyl)-1-benzothiophen-2-yl]-5-methoxyaniline is COc1ccc(-c2sc3ccccc3c2CN)c(N)c1.
What is the InChIKey of 2-[3-(aminomethyl)-1-benzothiophen-2-yl]-5-methoxyaniline?
The InChIKey is KQJSJXLNXWWOSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2OS/c1-19-10-6-7-12(14(18)8-10)16-13(9-17)11-4-2-3-5-15(11)20-16/h2-8H,9,17-18H2,1H3.
What are the key properties of 2-[3-(aminomethyl)-1-benzothiophen-2-yl]-5-methoxyaniline?
2-[3-(aminomethyl)-1-benzothiophen-2-yl]-5-methoxyaniline has a molecular weight of 284.38 g/mol, XLogP of 3.62, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(aminomethyl)-1-benzothiophen-2-yl]-5-methoxyaniline is sourced from PubChem (CID 46228259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).