4-bromo-2-methoxy-6-methyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]aniline

C13H15BrN2OS — CID 54868528

IUPAC4-bromo-2-methoxy-6-methyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]aniline
SMILESCOc1cc(Br)cc(C)c1NCc1cnc(C)s1
InChIInChI=1S/C13H15BrN2OS/c1-8-4-10(14)5-12(17-3)13(8)16-7-11-6-15-9(2)18-11/h4-6,16H,7H2,1-3H3
InChIKeyDLWDPWCBFNZLKW-UHFFFAOYSA-N
MW327.25 g/mol
LogP4.14
Rot. Bonds4

About 4-bromo-2-methoxy-6-methyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]aniline

4-bromo-2-methoxy-6-methyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]aniline (PubChem CID 54868528) has the molecular formula C13H15BrN2OS and a molecular weight of 327.25 g/mol. Its IUPAC name is 4-bromo-2-methoxy-6-methyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]aniline.

Molecular Properties

Compound Name4-bromo-2-methoxy-6-methyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]aniline
PubChem CID54868528
Molecular FormulaC13H15BrN2OS
Molecular Weight327.25 g/mol
Exact Mass326.01
IUPAC Name4-bromo-2-methoxy-6-methyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]aniline
SMILESCOc1cc(Br)cc(C)c1NCc1cnc(C)s1
InChIInChI=1S/C13H15BrN2OS/c1-8-4-10(14)5-12(17-3)13(8)16-7-11-6-15-9(2)18-11/h4-6,16H,7H2,1-3H3
InChIKeyDLWDPWCBFNZLKW-UHFFFAOYSA-N
XLogP4.14
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.25
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-methoxy-6-methyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]aniline?
The IUPAC name of 4-bromo-2-methoxy-6-methyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]aniline (CID 54868528) is 4-bromo-2-methoxy-6-methyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]aniline.
What is the SMILES notation for 4-bromo-2-methoxy-6-methyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]aniline?
The canonical SMILES for 4-bromo-2-methoxy-6-methyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]aniline is COc1cc(Br)cc(C)c1NCc1cnc(C)s1.
What is the InChIKey of 4-bromo-2-methoxy-6-methyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]aniline?
The InChIKey is DLWDPWCBFNZLKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2OS/c1-8-4-10(14)5-12(17-3)13(8)16-7-11-6-15-9(2)18-11/h4-6,16H,7H2,1-3H3.
What are the key properties of 4-bromo-2-methoxy-6-methyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]aniline?
4-bromo-2-methoxy-6-methyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]aniline has a molecular weight of 327.25 g/mol, XLogP of 4.14, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-methoxy-6-methyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]aniline is sourced from PubChem (CID 54868528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).