3-[2-(5-bromo-2-methoxyphenyl)-1,3-thiazol-4-yl]propan-1-amine

C13H15BrN2OS — CID 116888272

IUPAC3-[2-(5-bromo-2-methoxyphenyl)-1,3-thiazol-4-yl]propan-1-amine
SMILESCOc1ccc(Br)cc1-c1nc(CCCN)cs1
InChIInChI=1S/C13H15BrN2OS/c1-17-12-5-4-9(14)7-11(12)13-16-10(8-18-13)3-2-6-15/h4-5,7-8H,2-3,6,15H2,1H3
InChIKeyUEZTUBOHLKPNRG-UHFFFAOYSA-N
MW327.25 g/mol
LogP3.47
Rot. Bonds5

About 3-[2-(5-bromo-2-methoxyphenyl)-1,3-thiazol-4-yl]propan-1-amine

3-[2-(5-bromo-2-methoxyphenyl)-1,3-thiazol-4-yl]propan-1-amine (PubChem CID 116888272) has the molecular formula C13H15BrN2OS and a molecular weight of 327.25 g/mol. Its IUPAC name is 3-[2-(5-bromo-2-methoxyphenyl)-1,3-thiazol-4-yl]propan-1-amine.

Molecular Properties

Compound Name3-[2-(5-bromo-2-methoxyphenyl)-1,3-thiazol-4-yl]propan-1-amine
PubChem CID116888272
Molecular FormulaC13H15BrN2OS
Molecular Weight327.25 g/mol
Exact Mass326.01
IUPAC Name3-[2-(5-bromo-2-methoxyphenyl)-1,3-thiazol-4-yl]propan-1-amine
SMILESCOc1ccc(Br)cc1-c1nc(CCCN)cs1
InChIInChI=1S/C13H15BrN2OS/c1-17-12-5-4-9(14)7-11(12)13-16-10(8-18-13)3-2-6-15/h4-5,7-8H,2-3,6,15H2,1H3
InChIKeyUEZTUBOHLKPNRG-UHFFFAOYSA-N
XLogP3.47
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 ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-(5-bromo-2-methoxyphenyl)-1,3-thiazol-4-yl]-N-methylethanamine
CID 116888128
N-[[2-(5-bromo-2-methoxyphenyl)-1,3-thiazol-4-yl]methyl]propan-1-amine
CID 60671972
[2-(5-bromo-2-methoxyphenyl)-1,3-thiazol-4-yl]methyl 2,3,4-trimethoxybenzoate
CID 16523986
3-[[2-(5-bromo-2-methoxyphenyl)-1,3-thiazol-4-yl]methyl-methylamino]propanoic acid
CID 119911824
4-[[2-(5-bromo-2-methoxyphenyl)-1,3-thiazol-4-yl]methoxy]benzaldehyde
CID 27211250
2-[2-(2-methoxy-5-methylphenyl)-1,3-thiazol-4-yl]ethanol
CID 82087185
[2-(5-bromo-2-methoxyphenyl)-1,3-thiazol-4-yl]methyl 2-(2,4-dimethoxyphenyl)acetate
CID 43027401
[2-(5-bromo-2-methoxyphenyl)-1,3-thiazol-4-yl]methyl 3-quinolin-2-ylpropanoate
CID 29486456
4-(2-chloroethyl)-2-(2-methoxy-5-methylphenyl)-1,3-thiazole
CID 116888989
[2-(5-bromo-2-methoxyphenyl)-1,3-thiazol-4-yl]methyl 3-methylfuran-2-carboxylate
CID 33107417
[2-(5-bromo-2-methoxyphenyl)-1,3-thiazol-4-yl]methyl 6-methylpyridine-3-carboxylate
CID 31604302
dimethyl 5-[[2-(5-bromo-2-methoxyphenyl)-1,3-thiazol-4-yl]methoxy]benzene-1,3-dicarboxylate
CID 16571362

Frequently Asked Questions

What is the IUPAC name of 3-[2-(5-bromo-2-methoxyphenyl)-1,3-thiazol-4-yl]propan-1-amine?
The IUPAC name of 3-[2-(5-bromo-2-methoxyphenyl)-1,3-thiazol-4-yl]propan-1-amine (CID 116888272) is 3-[2-(5-bromo-2-methoxyphenyl)-1,3-thiazol-4-yl]propan-1-amine.
What is the SMILES notation for 3-[2-(5-bromo-2-methoxyphenyl)-1,3-thiazol-4-yl]propan-1-amine?
The canonical SMILES for 3-[2-(5-bromo-2-methoxyphenyl)-1,3-thiazol-4-yl]propan-1-amine is COc1ccc(Br)cc1-c1nc(CCCN)cs1.
What is the InChIKey of 3-[2-(5-bromo-2-methoxyphenyl)-1,3-thiazol-4-yl]propan-1-amine?
The InChIKey is UEZTUBOHLKPNRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2OS/c1-17-12-5-4-9(14)7-11(12)13-16-10(8-18-13)3-2-6-15/h4-5,7-8H,2-3,6,15H2,1H3.
What are the key properties of 3-[2-(5-bromo-2-methoxyphenyl)-1,3-thiazol-4-yl]propan-1-amine?
3-[2-(5-bromo-2-methoxyphenyl)-1,3-thiazol-4-yl]propan-1-amine has a molecular weight of 327.25 g/mol, XLogP of 3.47, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(5-bromo-2-methoxyphenyl)-1,3-thiazol-4-yl]propan-1-amine is sourced from PubChem (CID 116888272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).