4-(1-benzothiophen-3-ylmethoxy)-3-methoxyaniline

C16H15NO2S — CID 63744670

IUPAC4-(1-benzothiophen-3-ylmethoxy)-3-methoxyaniline
SMILESCOc1cc(N)ccc1OCc1csc2ccccc12
InChIInChI=1S/C16H15NO2S/c1-18-15-8-12(17)6-7-14(15)19-9-11-10-20-16-5-3-2-4-13(11)16/h2-8,10H,9,17H2,1H3
InChIKeyDHEAPJMTEMNSJF-UHFFFAOYSA-N
MW285.37 g/mol
LogP4.07
Rot. Bonds4

About 4-(1-benzothiophen-3-ylmethoxy)-3-methoxyaniline

4-(1-benzothiophen-3-ylmethoxy)-3-methoxyaniline (PubChem CID 63744670) has the molecular formula C16H15NO2S and a molecular weight of 285.37 g/mol. Its IUPAC name is 4-(1-benzothiophen-3-ylmethoxy)-3-methoxyaniline.

Molecular Properties

Compound Name4-(1-benzothiophen-3-ylmethoxy)-3-methoxyaniline
PubChem CID63744670
Molecular FormulaC16H15NO2S
Molecular Weight285.37 g/mol
Exact Mass285.08
IUPAC Name4-(1-benzothiophen-3-ylmethoxy)-3-methoxyaniline
SMILESCOc1cc(N)ccc1OCc1csc2ccccc12
InChIInChI=1S/C16H15NO2S/c1-18-15-8-12(17)6-7-14(15)19-9-11-10-20-16-5-3-2-4-13(11)16/h2-8,10H,9,17H2,1H3
InChIKeyDHEAPJMTEMNSJF-UHFFFAOYSA-N
XLogP4.07
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(2-methoxyphenoxy)methyl]-1-benzothiophene
CID 117170894
1-[5-amino-2-(1-benzothiophen-3-ylmethoxy)phenyl]ethanone
CID 116541051
5-amino-2-(1-benzothiophen-3-ylmethoxy)benzonitrile
CID 63744509
3-methoxy-4-[(2-methoxyphenyl)methoxy]aniline
CID 22112878
[2-(1-benzothiophen-3-ylmethoxy)-3-methoxyphenyl]methanamine
CID 63743487
4-[(2-fluorophenyl)methoxy]-3-methoxyaniline
CID 62109774
5-fluoro-3-[(2-methoxyphenoxy)methyl]-1-benzothiophene
CID 117174725
3-methoxy-4-phenylmethoxyaniline
CID 27226
3-[(2-bromo-4-methylphenoxy)methyl]-1-benzothiophene
CID 63742992
3-[(2-fluorophenoxy)methyl]-1-benzothiophen-5-amine
CID 117174712
3-[(2-chlorophenoxy)methyl]-1-benzothiophen-6-amine
CID 117178087
3-[[2-(bromomethyl)-5-methoxyphenoxy]methyl]-1-benzothiophene
CID 63737043

Frequently Asked Questions

What is the IUPAC name of 4-(1-benzothiophen-3-ylmethoxy)-3-methoxyaniline?
The IUPAC name of 4-(1-benzothiophen-3-ylmethoxy)-3-methoxyaniline (CID 63744670) is 4-(1-benzothiophen-3-ylmethoxy)-3-methoxyaniline.
What is the SMILES notation for 4-(1-benzothiophen-3-ylmethoxy)-3-methoxyaniline?
The canonical SMILES for 4-(1-benzothiophen-3-ylmethoxy)-3-methoxyaniline is COc1cc(N)ccc1OCc1csc2ccccc12.
What is the InChIKey of 4-(1-benzothiophen-3-ylmethoxy)-3-methoxyaniline?
The InChIKey is DHEAPJMTEMNSJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO2S/c1-18-15-8-12(17)6-7-14(15)19-9-11-10-20-16-5-3-2-4-13(11)16/h2-8,10H,9,17H2,1H3.
What are the key properties of 4-(1-benzothiophen-3-ylmethoxy)-3-methoxyaniline?
4-(1-benzothiophen-3-ylmethoxy)-3-methoxyaniline has a molecular weight of 285.37 g/mol, XLogP of 4.07, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-benzothiophen-3-ylmethoxy)-3-methoxyaniline is sourced from PubChem (CID 63744670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).