2-[2-(4-bromophenyl)-4-methyl-1,3-thiazol-5-yl]-N-methylbutan-1-amine

C15H19BrN2S — CID 116887353

IUPAC2-[2-(4-bromophenyl)-4-methyl-1,3-thiazol-5-yl]-N-methylbutan-1-amine
SMILESCCC(CNC)c1sc(-c2ccc(Br)cc2)nc1C
InChIInChI=1S/C15H19BrN2S/c1-4-11(9-17-3)14-10(2)18-15(19-14)12-5-7-13(16)8-6-12/h5-8,11,17H,4,9H2,1-3H3
InChIKeyPMGFZGKBOUBYEX-UHFFFAOYSA-N
MW339.30 g/mol
LogP4.59
Rot. Bonds5

About 2-[2-(4-bromophenyl)-4-methyl-1,3-thiazol-5-yl]-N-methylbutan-1-amine

2-[2-(4-bromophenyl)-4-methyl-1,3-thiazol-5-yl]-N-methylbutan-1-amine (PubChem CID 116887353) has the molecular formula C15H19BrN2S and a molecular weight of 339.30 g/mol. Its IUPAC name is 2-[2-(4-bromophenyl)-4-methyl-1,3-thiazol-5-yl]-N-methylbutan-1-amine.

Molecular Properties

Compound Name2-[2-(4-bromophenyl)-4-methyl-1,3-thiazol-5-yl]-N-methylbutan-1-amine
PubChem CID116887353
Molecular FormulaC15H19BrN2S
Molecular Weight339.30 g/mol
Exact Mass338.05
IUPAC Name2-[2-(4-bromophenyl)-4-methyl-1,3-thiazol-5-yl]-N-methylbutan-1-amine
SMILESCCC(CNC)c1sc(-c2ccc(Br)cc2)nc1C
InChIInChI=1S/C15H19BrN2S/c1-4-11(9-17-3)14-10(2)18-15(19-14)12-5-7-13(16)8-6-12/h5-8,11,17H,4,9H2,1-3H3
InChIKeyPMGFZGKBOUBYEX-UHFFFAOYSA-N
XLogP4.59
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.30
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-bromophenyl)-4-methyl-1,3-thiazol-5-yl]-N-methylbutan-1-amine?
The IUPAC name of 2-[2-(4-bromophenyl)-4-methyl-1,3-thiazol-5-yl]-N-methylbutan-1-amine (CID 116887353) is 2-[2-(4-bromophenyl)-4-methyl-1,3-thiazol-5-yl]-N-methylbutan-1-amine.
What is the SMILES notation for 2-[2-(4-bromophenyl)-4-methyl-1,3-thiazol-5-yl]-N-methylbutan-1-amine?
The canonical SMILES for 2-[2-(4-bromophenyl)-4-methyl-1,3-thiazol-5-yl]-N-methylbutan-1-amine is CCC(CNC)c1sc(-c2ccc(Br)cc2)nc1C.
What is the InChIKey of 2-[2-(4-bromophenyl)-4-methyl-1,3-thiazol-5-yl]-N-methylbutan-1-amine?
The InChIKey is PMGFZGKBOUBYEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrN2S/c1-4-11(9-17-3)14-10(2)18-15(19-14)12-5-7-13(16)8-6-12/h5-8,11,17H,4,9H2,1-3H3.
What are the key properties of 2-[2-(4-bromophenyl)-4-methyl-1,3-thiazol-5-yl]-N-methylbutan-1-amine?
2-[2-(4-bromophenyl)-4-methyl-1,3-thiazol-5-yl]-N-methylbutan-1-amine has a molecular weight of 339.30 g/mol, XLogP of 4.59, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-bromophenyl)-4-methyl-1,3-thiazol-5-yl]-N-methylbutan-1-amine is sourced from PubChem (CID 116887353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).