3-bromo-4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxymethyl]aniline

C13H15BrN2OS — CID 60790887

IUPAC3-bromo-4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxymethyl]aniline
SMILESCc1ncsc1CCOCc1ccc(N)cc1Br
InChIInChI=1S/C13H15BrN2OS/c1-9-13(18-8-16-9)4-5-17-7-10-2-3-11(15)6-12(10)14/h2-3,6,8H,4-5,7,15H2,1H3
InChIKeyPFKVECVIYAQGBA-UHFFFAOYSA-N
MW327.25 g/mol
LogP3.56
Rot. Bonds5

About 3-bromo-4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxymethyl]aniline

3-bromo-4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxymethyl]aniline (PubChem CID 60790887) has the molecular formula C13H15BrN2OS and a molecular weight of 327.25 g/mol. Its IUPAC name is 3-bromo-4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxymethyl]aniline.

Molecular Properties

Compound Name3-bromo-4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxymethyl]aniline
PubChem CID60790887
Molecular FormulaC13H15BrN2OS
Molecular Weight327.25 g/mol
Exact Mass326.01
IUPAC Name3-bromo-4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxymethyl]aniline
SMILESCc1ncsc1CCOCc1ccc(N)cc1Br
InChIInChI=1S/C13H15BrN2OS/c1-9-13(18-8-16-9)4-5-17-7-10-2-3-11(15)6-12(10)14/h2-3,6,8H,4-5,7,15H2,1H3
InChIKeyPFKVECVIYAQGBA-UHFFFAOYSA-N
XLogP3.56
TPSA48.14 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.25
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxymethyl]aniline?
The IUPAC name of 3-bromo-4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxymethyl]aniline (CID 60790887) is 3-bromo-4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxymethyl]aniline.
What is the SMILES notation for 3-bromo-4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxymethyl]aniline?
The canonical SMILES for 3-bromo-4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxymethyl]aniline is Cc1ncsc1CCOCc1ccc(N)cc1Br.
What is the InChIKey of 3-bromo-4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxymethyl]aniline?
The InChIKey is PFKVECVIYAQGBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2OS/c1-9-13(18-8-16-9)4-5-17-7-10-2-3-11(15)6-12(10)14/h2-3,6,8H,4-5,7,15H2,1H3.
What are the key properties of 3-bromo-4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxymethyl]aniline?
3-bromo-4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxymethyl]aniline has a molecular weight of 327.25 g/mol, XLogP of 3.56, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxymethyl]aniline is sourced from PubChem (CID 60790887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).