2-bromo-4-[[(5-ethyl-1,3-thiazol-2-yl)methylamino]methyl]aniline

C13H16BrN3S — CID 114128297

IUPAC2-bromo-4-[[(5-ethyl-1,3-thiazol-2-yl)methylamino]methyl]aniline
SMILESCCc1cnc(CNCc2ccc(N)c(Br)c2)s1
InChIInChI=1S/C13H16BrN3S/c1-2-10-7-17-13(18-10)8-16-6-9-3-4-12(15)11(14)5-9/h3-5,7,16H,2,6,8,15H2,1H3
InChIKeyPTFIFJDSMSYJLJ-UHFFFAOYSA-N
MW326.26 g/mol
LogP3.34
Rot. Bonds5

About 2-bromo-4-[[(5-ethyl-1,3-thiazol-2-yl)methylamino]methyl]aniline

2-bromo-4-[[(5-ethyl-1,3-thiazol-2-yl)methylamino]methyl]aniline (PubChem CID 114128297) has the molecular formula C13H16BrN3S and a molecular weight of 326.26 g/mol. Its IUPAC name is 2-bromo-4-[[(5-ethyl-1,3-thiazol-2-yl)methylamino]methyl]aniline.

Molecular Properties

Compound Name2-bromo-4-[[(5-ethyl-1,3-thiazol-2-yl)methylamino]methyl]aniline
PubChem CID114128297
Molecular FormulaC13H16BrN3S
Molecular Weight326.26 g/mol
Exact Mass325.02
IUPAC Name2-bromo-4-[[(5-ethyl-1,3-thiazol-2-yl)methylamino]methyl]aniline
SMILESCCc1cnc(CNCc2ccc(N)c(Br)c2)s1
InChIInChI=1S/C13H16BrN3S/c1-2-10-7-17-13(18-10)8-16-6-9-3-4-12(15)11(14)5-9/h3-5,7,16H,2,6,8,15H2,1H3
InChIKeyPTFIFJDSMSYJLJ-UHFFFAOYSA-N
XLogP3.34
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.26
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

1-(4-bromo-3-fluorophenyl)-N-[(5-ethyl-1,3-thiazol-2-yl)methyl]methanamine
CID 103773737
N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-1-(4-fluoro-3-methylphenyl)methanamine
CID 113243591
1-(4-chlorophenyl)-N-[(5-ethyl-1,3-thiazol-2-yl)methyl]methanamine
CID 103701879
N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-1-(4-propan-2-ylphenyl)methanamine
CID 103701865
N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-1-(4-nitrophenyl)methanamine
CID 103701893
1-(2-bromo-4-chlorophenyl)-N-[(5-ethyl-1,3-thiazol-2-yl)methyl]methanamine
CID 103816338
1-(2-ethyl-1,3-thiazol-5-yl)-N-[(5-ethyl-1,3-thiazol-2-yl)methyl]methanamine
CID 103741081
N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-1-(1-methylpyrrol-3-yl)methanamine
CID 115868006
N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-1-[4-(trifluoromethoxy)phenyl]methanamine
CID 103701913
N-[(5-chloro-1,3-thiazol-2-yl)methyl]-1-(5-ethyl-1,3-thiazol-2-yl)methanamine
CID 104879256
N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-1-(3-methylthiophen-2-yl)methanamine
CID 115656584
3-[[(5-ethyl-1,3-thiazol-2-yl)methylamino]methyl]bicyclo[2.2.1]heptan-2-amine
CID 114128276

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-[[(5-ethyl-1,3-thiazol-2-yl)methylamino]methyl]aniline?
The IUPAC name of 2-bromo-4-[[(5-ethyl-1,3-thiazol-2-yl)methylamino]methyl]aniline (CID 114128297) is 2-bromo-4-[[(5-ethyl-1,3-thiazol-2-yl)methylamino]methyl]aniline.
What is the SMILES notation for 2-bromo-4-[[(5-ethyl-1,3-thiazol-2-yl)methylamino]methyl]aniline?
The canonical SMILES for 2-bromo-4-[[(5-ethyl-1,3-thiazol-2-yl)methylamino]methyl]aniline is CCc1cnc(CNCc2ccc(N)c(Br)c2)s1.
What is the InChIKey of 2-bromo-4-[[(5-ethyl-1,3-thiazol-2-yl)methylamino]methyl]aniline?
The InChIKey is PTFIFJDSMSYJLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN3S/c1-2-10-7-17-13(18-10)8-16-6-9-3-4-12(15)11(14)5-9/h3-5,7,16H,2,6,8,15H2,1H3.
What are the key properties of 2-bromo-4-[[(5-ethyl-1,3-thiazol-2-yl)methylamino]methyl]aniline?
2-bromo-4-[[(5-ethyl-1,3-thiazol-2-yl)methylamino]methyl]aniline has a molecular weight of 326.26 g/mol, XLogP of 3.34, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-[[(5-ethyl-1,3-thiazol-2-yl)methylamino]methyl]aniline is sourced from PubChem (CID 114128297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).