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

C11H11BrN2OS — CID 103009149

IUPAC4-bromo-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]aniline
SMILESCc1nc(COc2cc(N)ccc2Br)cs1
InChIInChI=1S/C11H11BrN2OS/c1-7-14-9(6-16-7)5-15-11-4-8(13)2-3-10(11)12/h2-4,6H,5,13H2,1H3
InChIKeyWQLVEXWSPOFOME-UHFFFAOYSA-N
MW299.19 g/mol
LogP3.38
Rot. Bonds3

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

4-bromo-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]aniline (PubChem CID 103009149) has the molecular formula C11H11BrN2OS and a molecular weight of 299.19 g/mol. Its IUPAC name is 4-bromo-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]aniline.

Molecular Properties

Compound Name4-bromo-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]aniline
PubChem CID103009149
Molecular FormulaC11H11BrN2OS
Molecular Weight299.19 g/mol
Exact Mass297.98
IUPAC Name4-bromo-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]aniline
SMILESCc1nc(COc2cc(N)ccc2Br)cs1
InChIInChI=1S/C11H11BrN2OS/c1-7-14-9(6-16-7)5-15-11-4-8(13)2-3-10(11)12/h2-4,6H,5,13H2,1H3
InChIKeyWQLVEXWSPOFOME-UHFFFAOYSA-N
XLogP3.38
TPSA48.14 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.19
LogP ≤ 53.38
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

[5-bromo-2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]methanamine
CID 60877933
1-[5-bromo-2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]ethanamine
CID 62370180
2-methyl-4-[(2-methylphenoxy)methyl]-1,3-thiazole
CID 60645457
4-[(5-bromo-2,3-difluorophenoxy)methyl]-2-methyl-1,3-thiazole
CID 107098783
2-[5-chloro-2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]ethanamine
CID 54931526
[3-fluoro-4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]methanamine
CID 107686349
2-[3-methoxy-4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]ethanamine
CID 54930722
4-bromo-3-ethoxyaniline
CID 7015503
[3-ethoxy-4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]methanamine
CID 60880178
(2-methyl-1,3-thiazol-4-yl)methyl 4-amino-2-methylbenzoate
CID 64982506
4-[[4-(bromomethyl)-2-fluorophenoxy]methyl]-2-methyl-1,3-thiazole
CID 107691593
3-bromo-4-[(2-methyl-1,3-thiazol-4-yl)methylsulfinyl]aniline
CID 82833919

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]aniline?
The IUPAC name of 4-bromo-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]aniline (CID 103009149) is 4-bromo-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]aniline.
What is the SMILES notation for 4-bromo-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]aniline?
The canonical SMILES for 4-bromo-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]aniline is Cc1nc(COc2cc(N)ccc2Br)cs1.
What is the InChIKey of 4-bromo-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]aniline?
The InChIKey is WQLVEXWSPOFOME-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrN2OS/c1-7-14-9(6-16-7)5-15-11-4-8(13)2-3-10(11)12/h2-4,6H,5,13H2,1H3.
What are the key properties of 4-bromo-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]aniline?
4-bromo-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]aniline has a molecular weight of 299.19 g/mol, XLogP of 3.38, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]aniline is sourced from PubChem (CID 103009149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).