[2-(2-bromo-4-methylphenyl)-4-(methoxymethyl)-1,3-thiazol-5-yl]methanamine

C13H15BrN2OS — CID 114015463

IUPAC[2-(2-bromo-4-methylphenyl)-4-(methoxymethyl)-1,3-thiazol-5-yl]methanamine
SMILESCOCc1nc(-c2ccc(C)cc2Br)sc1CN
InChIInChI=1S/C13H15BrN2OS/c1-8-3-4-9(10(14)5-8)13-16-11(7-17-2)12(6-15)18-13/h3-5H,6-7,15H2,1-2H3
InChIKeyDJTDLBMXSITGKY-UHFFFAOYSA-N
MW327.25 g/mol
LogP3.49
Rot. Bonds4

About [2-(2-bromo-4-methylphenyl)-4-(methoxymethyl)-1,3-thiazol-5-yl]methanamine

[2-(2-bromo-4-methylphenyl)-4-(methoxymethyl)-1,3-thiazol-5-yl]methanamine (PubChem CID 114015463) has the molecular formula C13H15BrN2OS and a molecular weight of 327.25 g/mol. Its IUPAC name is [2-(2-bromo-4-methylphenyl)-4-(methoxymethyl)-1,3-thiazol-5-yl]methanamine.

Molecular Properties

Compound Name[2-(2-bromo-4-methylphenyl)-4-(methoxymethyl)-1,3-thiazol-5-yl]methanamine
PubChem CID114015463
Molecular FormulaC13H15BrN2OS
Molecular Weight327.25 g/mol
Exact Mass326.01
IUPAC Name[2-(2-bromo-4-methylphenyl)-4-(methoxymethyl)-1,3-thiazol-5-yl]methanamine
SMILESCOCc1nc(-c2ccc(C)cc2Br)sc1CN
InChIInChI=1S/C13H15BrN2OS/c1-8-3-4-9(10(14)5-8)13-16-11(7-17-2)12(6-15)18-13/h3-5H,6-7,15H2,1-2H3
InChIKeyDJTDLBMXSITGKY-UHFFFAOYSA-N
XLogP3.49
TPSA48.14 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 ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-(2-bromo-4-methylphenyl)-4-(methoxymethyl)-1,3-thiazol-5-yl]methanamine?
The IUPAC name of [2-(2-bromo-4-methylphenyl)-4-(methoxymethyl)-1,3-thiazol-5-yl]methanamine (CID 114015463) is [2-(2-bromo-4-methylphenyl)-4-(methoxymethyl)-1,3-thiazol-5-yl]methanamine.
What is the SMILES notation for [2-(2-bromo-4-methylphenyl)-4-(methoxymethyl)-1,3-thiazol-5-yl]methanamine?
The canonical SMILES for [2-(2-bromo-4-methylphenyl)-4-(methoxymethyl)-1,3-thiazol-5-yl]methanamine is COCc1nc(-c2ccc(C)cc2Br)sc1CN.
What is the InChIKey of [2-(2-bromo-4-methylphenyl)-4-(methoxymethyl)-1,3-thiazol-5-yl]methanamine?
The InChIKey is DJTDLBMXSITGKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2OS/c1-8-3-4-9(10(14)5-8)13-16-11(7-17-2)12(6-15)18-13/h3-5H,6-7,15H2,1-2H3.
What are the key properties of [2-(2-bromo-4-methylphenyl)-4-(methoxymethyl)-1,3-thiazol-5-yl]methanamine?
[2-(2-bromo-4-methylphenyl)-4-(methoxymethyl)-1,3-thiazol-5-yl]methanamine has a molecular weight of 327.25 g/mol, XLogP of 3.49, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-bromo-4-methylphenyl)-4-(methoxymethyl)-1,3-thiazol-5-yl]methanamine is sourced from PubChem (CID 114015463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).