1-(3-bromo-2-methylphenyl)-2-(4,5-dimethyl-1,3-thiazol-2-yl)-N-ethylethanamine

C16H21BrN2S — CID 105019688

IUPAC1-(3-bromo-2-methylphenyl)-2-(4,5-dimethyl-1,3-thiazol-2-yl)-N-ethylethanamine
SMILESCCNC(Cc1nc(C)c(C)s1)c1cccc(Br)c1C
InChIInChI=1S/C16H21BrN2S/c1-5-18-15(9-16-19-11(3)12(4)20-16)13-7-6-8-14(17)10(13)2/h6-8,15,18H,5,9H2,1-4H3
InChIKeyPGNXFDGAXIAXJW-UHFFFAOYSA-N
MW353.33 g/mol
LogP4.72
Rot. Bonds5

About 1-(3-bromo-2-methylphenyl)-2-(4,5-dimethyl-1,3-thiazol-2-yl)-N-ethylethanamine

1-(3-bromo-2-methylphenyl)-2-(4,5-dimethyl-1,3-thiazol-2-yl)-N-ethylethanamine (PubChem CID 105019688) has the molecular formula C16H21BrN2S and a molecular weight of 353.33 g/mol. Its IUPAC name is 1-(3-bromo-2-methylphenyl)-2-(4,5-dimethyl-1,3-thiazol-2-yl)-N-ethylethanamine.

Molecular Properties

Compound Name1-(3-bromo-2-methylphenyl)-2-(4,5-dimethyl-1,3-thiazol-2-yl)-N-ethylethanamine
PubChem CID105019688
Molecular FormulaC16H21BrN2S
Molecular Weight353.33 g/mol
Exact Mass352.06
IUPAC Name1-(3-bromo-2-methylphenyl)-2-(4,5-dimethyl-1,3-thiazol-2-yl)-N-ethylethanamine
SMILESCCNC(Cc1nc(C)c(C)s1)c1cccc(Br)c1C
InChIInChI=1S/C16H21BrN2S/c1-5-18-15(9-16-19-11(3)12(4)20-16)13-7-6-8-14(17)10(13)2/h6-8,15,18H,5,9H2,1-4H3
InChIKeyPGNXFDGAXIAXJW-UHFFFAOYSA-N
XLogP4.72
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.33
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-bromo-2-methylphenyl)-2-(4,5-dimethyl-1,3-thiazol-2-yl)ethanol
CID 115826147
2-(4,5-dimethyl-1,3-thiazol-2-yl)-N-ethyl-1-(2-methylsulfanylphenyl)ethanamine
CID 105019741
N-[1-(2-bromo-3-methylphenyl)-2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]propan-1-amine
CID 107985268
1-(2-bromo-3,4-difluorophenyl)-2-(4,5-dimethyl-1,3-thiazol-2-yl)-N-ethylethanamine
CID 107539237
1-(5-bromo-2-chlorophenyl)-2-(4,5-dimethyl-1,3-thiazol-2-yl)-N-ethylethanamine
CID 105019918
1-(2,5-dimethylphenyl)-2-(4,5-dimethyl-1,3-thiazol-2-yl)-N-ethylethanamine
CID 105019919
1-(3-bromo-2-methylphenyl)-2-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-ethylethanamine
CID 105034921
1-(3-bromo-2-methylphenyl)-N-ethyl-2-pyridin-3-ylethanamine
CID 105034516
1-(3-bromo-2-methylphenyl)-N-ethylpentan-1-amine
CID 115832741
1-(3-bromo-2-methylphenyl)-N-ethyl-4-methylpentan-1-amine
CID 115834241
2-(2-bromo-4-fluorophenyl)-1-(3-bromo-2-methylphenyl)-N-ethylethanamine
CID 115843094
2-(4,5-dimethyl-1,3-thiazol-2-yl)-N-ethyl-1-(3-methoxy-4-pyridinyl)ethanamine
CID 105065910

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-2-methylphenyl)-2-(4,5-dimethyl-1,3-thiazol-2-yl)-N-ethylethanamine?
The IUPAC name of 1-(3-bromo-2-methylphenyl)-2-(4,5-dimethyl-1,3-thiazol-2-yl)-N-ethylethanamine (CID 105019688) is 1-(3-bromo-2-methylphenyl)-2-(4,5-dimethyl-1,3-thiazol-2-yl)-N-ethylethanamine.
What is the SMILES notation for 1-(3-bromo-2-methylphenyl)-2-(4,5-dimethyl-1,3-thiazol-2-yl)-N-ethylethanamine?
The canonical SMILES for 1-(3-bromo-2-methylphenyl)-2-(4,5-dimethyl-1,3-thiazol-2-yl)-N-ethylethanamine is CCNC(Cc1nc(C)c(C)s1)c1cccc(Br)c1C.
What is the InChIKey of 1-(3-bromo-2-methylphenyl)-2-(4,5-dimethyl-1,3-thiazol-2-yl)-N-ethylethanamine?
The InChIKey is PGNXFDGAXIAXJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrN2S/c1-5-18-15(9-16-19-11(3)12(4)20-16)13-7-6-8-14(17)10(13)2/h6-8,15,18H,5,9H2,1-4H3.
What are the key properties of 1-(3-bromo-2-methylphenyl)-2-(4,5-dimethyl-1,3-thiazol-2-yl)-N-ethylethanamine?
1-(3-bromo-2-methylphenyl)-2-(4,5-dimethyl-1,3-thiazol-2-yl)-N-ethylethanamine has a molecular weight of 353.33 g/mol, XLogP of 4.72, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-2-methylphenyl)-2-(4,5-dimethyl-1,3-thiazol-2-yl)-N-ethylethanamine is sourced from PubChem (CID 105019688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).