2-[2-[(4-bromophenyl)methyl]-1,3-thiazol-4-yl]ethanamine

C12H13BrN2S — CID 62928440

IUPAC2-[2-[(4-bromophenyl)methyl]-1,3-thiazol-4-yl]ethanamine
SMILESNCCc1csc(Cc2ccc(Br)cc2)n1
InChIInChI=1S/C12H13BrN2S/c13-10-3-1-9(2-4-10)7-12-15-11(5-6-14)8-16-12/h1-4,8H,5-7,14H2
InChIKeyKUXICOBZQOOBLF-UHFFFAOYSA-N
MW297.22 g/mol
LogP3.00
Rot. Bonds4

About 2-[2-[(4-bromophenyl)methyl]-1,3-thiazol-4-yl]ethanamine

2-[2-[(4-bromophenyl)methyl]-1,3-thiazol-4-yl]ethanamine (PubChem CID 62928440) has the molecular formula C12H13BrN2S and a molecular weight of 297.22 g/mol. Its IUPAC name is 2-[2-[(4-bromophenyl)methyl]-1,3-thiazol-4-yl]ethanamine.

Molecular Properties

Compound Name2-[2-[(4-bromophenyl)methyl]-1,3-thiazol-4-yl]ethanamine
PubChem CID62928440
Molecular FormulaC12H13BrN2S
Molecular Weight297.22 g/mol
Exact Mass296.00
IUPAC Name2-[2-[(4-bromophenyl)methyl]-1,3-thiazol-4-yl]ethanamine
SMILESNCCc1csc(Cc2ccc(Br)cc2)n1
InChIInChI=1S/C12H13BrN2S/c13-10-3-1-9(2-4-10)7-12-15-11(5-6-14)8-16-12/h1-4,8H,5-7,14H2
InChIKeyKUXICOBZQOOBLF-UHFFFAOYSA-N
XLogP3.00
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.22
LogP ≤ 53.00
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)methyl]-1,3-thiazol-4-yl]ethanamine?
The IUPAC name of 2-[2-[(4-bromophenyl)methyl]-1,3-thiazol-4-yl]ethanamine (CID 62928440) is 2-[2-[(4-bromophenyl)methyl]-1,3-thiazol-4-yl]ethanamine.
What is the SMILES notation for 2-[2-[(4-bromophenyl)methyl]-1,3-thiazol-4-yl]ethanamine?
The canonical SMILES for 2-[2-[(4-bromophenyl)methyl]-1,3-thiazol-4-yl]ethanamine is NCCc1csc(Cc2ccc(Br)cc2)n1.
What is the InChIKey of 2-[2-[(4-bromophenyl)methyl]-1,3-thiazol-4-yl]ethanamine?
The InChIKey is KUXICOBZQOOBLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2S/c13-10-3-1-9(2-4-10)7-12-15-11(5-6-14)8-16-12/h1-4,8H,5-7,14H2.
What are the key properties of 2-[2-[(4-bromophenyl)methyl]-1,3-thiazol-4-yl]ethanamine?
2-[2-[(4-bromophenyl)methyl]-1,3-thiazol-4-yl]ethanamine has a molecular weight of 297.22 g/mol, XLogP of 3.00, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4-bromophenyl)methyl]-1,3-thiazol-4-yl]ethanamine is sourced from PubChem (CID 62928440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).