5-bromo-N-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-2-methylaniline

C14H17BrN2S — CID 43729386

IUPAC5-bromo-N-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-2-methylaniline
SMILESCc1nc(C(C)Nc2cc(Br)ccc2C)c(C)s1
InChIInChI=1S/C14H17BrN2S/c1-8-5-6-12(15)7-13(8)16-9(2)14-10(3)18-11(4)17-14/h5-7,9,16H,1-4H3
InChIKeyQADFRJQMAQYVSW-UHFFFAOYSA-N
MW325.28 g/mol
LogP5.00
Rot. Bonds3

About 5-bromo-N-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-2-methylaniline

5-bromo-N-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-2-methylaniline (PubChem CID 43729386) has the molecular formula C14H17BrN2S and a molecular weight of 325.28 g/mol. Its IUPAC name is 5-bromo-N-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-2-methylaniline.

Molecular Properties

Compound Name5-bromo-N-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-2-methylaniline
PubChem CID43729386
Molecular FormulaC14H17BrN2S
Molecular Weight325.28 g/mol
Exact Mass324.03
IUPAC Name5-bromo-N-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-2-methylaniline
SMILESCc1nc(C(C)Nc2cc(Br)ccc2C)c(C)s1
InChIInChI=1S/C14H17BrN2S/c1-8-5-6-12(15)7-13(8)16-9(2)14-10(3)18-11(4)17-14/h5-7,9,16H,1-4H3
InChIKeyQADFRJQMAQYVSW-UHFFFAOYSA-N
XLogP5.00
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500325.28
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-2-methylaniline?
The IUPAC name of 5-bromo-N-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-2-methylaniline (CID 43729386) is 5-bromo-N-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-2-methylaniline.
What is the SMILES notation for 5-bromo-N-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-2-methylaniline?
The canonical SMILES for 5-bromo-N-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-2-methylaniline is Cc1nc(C(C)Nc2cc(Br)ccc2C)c(C)s1.
What is the InChIKey of 5-bromo-N-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-2-methylaniline?
The InChIKey is QADFRJQMAQYVSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN2S/c1-8-5-6-12(15)7-13(8)16-9(2)14-10(3)18-11(4)17-14/h5-7,9,16H,1-4H3.
What are the key properties of 5-bromo-N-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-2-methylaniline?
5-bromo-N-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-2-methylaniline has a molecular weight of 325.28 g/mol, XLogP of 5.00, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-2-methylaniline is sourced from PubChem (CID 43729386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).