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

C12H14BrN3S — CID 79713294

IUPAC5-bromo-2-[[2-(1,3-thiazol-4-yl)ethylamino]methyl]aniline
SMILESNc1cc(Br)ccc1CNCCc1cscn1
InChIInChI=1S/C12H14BrN3S/c13-10-2-1-9(12(14)5-10)6-15-4-3-11-7-17-8-16-11/h1-2,5,7-8,15H,3-4,6,14H2
InChIKeyXEPXBYGJHYJXOO-UHFFFAOYSA-N
MW312.24 g/mol
LogP2.82
Rot. Bonds5

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

5-bromo-2-[[2-(1,3-thiazol-4-yl)ethylamino]methyl]aniline (PubChem CID 79713294) has the molecular formula C12H14BrN3S and a molecular weight of 312.24 g/mol. Its IUPAC name is 5-bromo-2-[[2-(1,3-thiazol-4-yl)ethylamino]methyl]aniline.

Molecular Properties

Compound Name5-bromo-2-[[2-(1,3-thiazol-4-yl)ethylamino]methyl]aniline
PubChem CID79713294
Molecular FormulaC12H14BrN3S
Molecular Weight312.24 g/mol
Exact Mass311.01
IUPAC Name5-bromo-2-[[2-(1,3-thiazol-4-yl)ethylamino]methyl]aniline
SMILESNc1cc(Br)ccc1CNCCc1cscn1
InChIInChI=1S/C12H14BrN3S/c13-10-2-1-9(12(14)5-10)6-15-4-3-11-7-17-8-16-11/h1-2,5,7-8,15H,3-4,6,14H2
InChIKeyXEPXBYGJHYJXOO-UHFFFAOYSA-N
XLogP2.82
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.24
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-methoxy-2-[[2-(1,3-thiazol-4-yl)ethylamino]methyl]aniline
CID 113305341
3-[[2-(1,3-thiazol-4-yl)ethylamino]methyl]naphthalen-2-amine
CID 63824853
N-[(2-bromo-4-chlorophenyl)methyl]-2-(1,3-thiazol-4-yl)ethanamine
CID 81498822
2-methyl-4-[[2-(1,3-thiazol-4-yl)ethylamino]methyl]aniline
CID 63824138
2-bromo-6-[[2-(1,3-thiazol-4-yl)ethylamino]methyl]phenol
CID 63829529
5-methoxy-2-[[2-(1,3-thiazol-4-yl)ethylamino]methyl]phenol
CID 63829548
N-[(5-chlorofuran-2-yl)methyl]-2-(1,3-thiazol-4-yl)ethanamine
CID 63831322
N-[(4-bromo-3-methylphenyl)methyl]-2-(1,3-thiazol-4-yl)ethanamine
CID 66473626
N-[(2,3-dimethylphenyl)methyl]-2-(1,3-thiazol-4-yl)ethanamine
CID 63830404
4-[2-[2-(1,3-thiazol-4-yl)ethylamino]ethyl]aniline
CID 63825390
6-[[2-(1,3-thiazol-4-yl)ethylamino]methyl]pyridin-3-ol
CID 79794984
N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-2-(1,3-thiazol-4-yl)ethanamine
CID 102835791

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[[2-(1,3-thiazol-4-yl)ethylamino]methyl]aniline?
The IUPAC name of 5-bromo-2-[[2-(1,3-thiazol-4-yl)ethylamino]methyl]aniline (CID 79713294) is 5-bromo-2-[[2-(1,3-thiazol-4-yl)ethylamino]methyl]aniline.
What is the SMILES notation for 5-bromo-2-[[2-(1,3-thiazol-4-yl)ethylamino]methyl]aniline?
The canonical SMILES for 5-bromo-2-[[2-(1,3-thiazol-4-yl)ethylamino]methyl]aniline is Nc1cc(Br)ccc1CNCCc1cscn1.
What is the InChIKey of 5-bromo-2-[[2-(1,3-thiazol-4-yl)ethylamino]methyl]aniline?
The InChIKey is XEPXBYGJHYJXOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN3S/c13-10-2-1-9(12(14)5-10)6-15-4-3-11-7-17-8-16-11/h1-2,5,7-8,15H,3-4,6,14H2.
What are the key properties of 5-bromo-2-[[2-(1,3-thiazol-4-yl)ethylamino]methyl]aniline?
5-bromo-2-[[2-(1,3-thiazol-4-yl)ethylamino]methyl]aniline has a molecular weight of 312.24 g/mol, XLogP of 2.82, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[[2-(1,3-thiazol-4-yl)ethylamino]methyl]aniline is sourced from PubChem (CID 79713294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).