4-[(5-bromothiophen-2-yl)methyl]-3,5-dimethoxyaniline

C13H14BrNO2S — CID 135038794

IUPAC4-[(5-bromothiophen-2-yl)methyl]-3,5-dimethoxyaniline
SMILESCOc1cc(N)cc(OC)c1Cc1ccc(Br)s1
InChIInChI=1S/C13H14BrNO2S/c1-16-11-5-8(15)6-12(17-2)10(11)7-9-3-4-13(14)18-9/h3-6H,7,15H2,1-2H3
InChIKeyWNMPIJPTEQQFED-UHFFFAOYSA-N
MW328.23 g/mol
LogP3.70
Rot. Bonds4

About 4-[(5-bromothiophen-2-yl)methyl]-3,5-dimethoxyaniline

4-[(5-bromothiophen-2-yl)methyl]-3,5-dimethoxyaniline (PubChem CID 135038794) has the molecular formula C13H14BrNO2S and a molecular weight of 328.23 g/mol. Its IUPAC name is 4-[(5-bromothiophen-2-yl)methyl]-3,5-dimethoxyaniline.

Molecular Properties

Compound Name4-[(5-bromothiophen-2-yl)methyl]-3,5-dimethoxyaniline
PubChem CID135038794
Molecular FormulaC13H14BrNO2S
Molecular Weight328.23 g/mol
Exact Mass326.99
IUPAC Name4-[(5-bromothiophen-2-yl)methyl]-3,5-dimethoxyaniline
SMILESCOc1cc(N)cc(OC)c1Cc1ccc(Br)s1
InChIInChI=1S/C13H14BrNO2S/c1-16-11-5-8(15)6-12(17-2)10(11)7-9-3-4-13(14)18-9/h3-6H,7,15H2,1-2H3
InChIKeyWNMPIJPTEQQFED-UHFFFAOYSA-N
XLogP3.70
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.23
LogP ≤ 53.70
H-Bond Donors ≤ 51
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 4-[(5-bromothiophen-2-yl)methyl]-3,5-dimethoxyaniline?
The IUPAC name of 4-[(5-bromothiophen-2-yl)methyl]-3,5-dimethoxyaniline (CID 135038794) is 4-[(5-bromothiophen-2-yl)methyl]-3,5-dimethoxyaniline.
What is the SMILES notation for 4-[(5-bromothiophen-2-yl)methyl]-3,5-dimethoxyaniline?
The canonical SMILES for 4-[(5-bromothiophen-2-yl)methyl]-3,5-dimethoxyaniline is COc1cc(N)cc(OC)c1Cc1ccc(Br)s1.
What is the InChIKey of 4-[(5-bromothiophen-2-yl)methyl]-3,5-dimethoxyaniline?
The InChIKey is WNMPIJPTEQQFED-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrNO2S/c1-16-11-5-8(15)6-12(17-2)10(11)7-9-3-4-13(14)18-9/h3-6H,7,15H2,1-2H3.
What are the key properties of 4-[(5-bromothiophen-2-yl)methyl]-3,5-dimethoxyaniline?
4-[(5-bromothiophen-2-yl)methyl]-3,5-dimethoxyaniline has a molecular weight of 328.23 g/mol, XLogP of 3.70, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-bromothiophen-2-yl)methyl]-3,5-dimethoxyaniline is sourced from PubChem (CID 135038794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).