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

C16H15BrN2S — CID 28656147

IUPAC2-(1,3-benzothiazol-2-yl)-N-[(4-bromophenyl)methyl]ethanamine
SMILESBrc1ccc(CNCCc2nc3ccccc3s2)cc1
InChIInChI=1S/C16H15BrN2S/c17-13-7-5-12(6-8-13)11-18-10-9-16-19-14-3-1-2-4-15(14)20-16/h1-8,18H,9-11H2
InChIKeyXUOSMAIJPHVHKY-UHFFFAOYSA-N
MW347.28 g/mol
LogP4.39
Rot. Bonds5

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

2-(1,3-benzothiazol-2-yl)-N-[(4-bromophenyl)methyl]ethanamine (PubChem CID 28656147) has the molecular formula C16H15BrN2S and a molecular weight of 347.28 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-yl)-N-[(4-bromophenyl)methyl]ethanamine.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-yl)-N-[(4-bromophenyl)methyl]ethanamine
PubChem CID28656147
Molecular FormulaC16H15BrN2S
Molecular Weight347.28 g/mol
Exact Mass346.01
IUPAC Name2-(1,3-benzothiazol-2-yl)-N-[(4-bromophenyl)methyl]ethanamine
SMILESBrc1ccc(CNCCc2nc3ccccc3s2)cc1
InChIInChI=1S/C16H15BrN2S/c17-13-7-5-12(6-8-13)11-18-10-9-16-19-14-3-1-2-4-15(14)20-16/h1-8,18H,9-11H2
InChIKeyXUOSMAIJPHVHKY-UHFFFAOYSA-N
XLogP4.39
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.28
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(1,3-benzothiazol-2-yl)-N-[(4-methoxyphenyl)methyl]ethanamine
CID 28656150
N-(1,3-benzothiazol-2-ylmethyl)-2-phenylethanamine
CID 28665156
2-(1,3-benzothiazol-2-yl)-N-[(2,6-difluorophenyl)methyl]ethanamine
CID 28515236
2-(1,3-benzothiazol-2-yl)-N-(cyclopropylmethyl)ethanamine
CID 43654900
1-N-[2-(1,3-benzothiazol-2-yl)ethyl]-3-methylbutane-1,2-diamine
CID 83961929
1-[2-(1,3-benzothiazol-2-yl)ethyl]-3-(2-phenylethyl)thiourea
CID 9283961
2-(1,3-benzothiazol-2-yl)-N-[(5-nitrofuran-2-yl)methyl]ethanamine
CID 43768179
2-[6-(1,3-benzothiazol-2-yl)hexyl]-1,3-benzothiazole
CID 139075943
N-(1,3-benzothiazol-2-ylmethyl)-2-(1-methylpyrazol-4-yl)ethanamine
CID 80688664
3-(1,3-benzothiazol-2-yl)-N-(thiophen-2-ylmethyl)propan-1-amine
CID 83961875
N-[2-(1,3-benzothiazol-2-yl)ethyl]-2-cyclohexylethanamine
CID 83961945
2-[[3-(1,3-benzothiazol-2-yl)propylamino]methyl]aniline
CID 83961889

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-yl)-N-[(4-bromophenyl)methyl]ethanamine?
The IUPAC name of 2-(1,3-benzothiazol-2-yl)-N-[(4-bromophenyl)methyl]ethanamine (CID 28656147) is 2-(1,3-benzothiazol-2-yl)-N-[(4-bromophenyl)methyl]ethanamine.
What is the SMILES notation for 2-(1,3-benzothiazol-2-yl)-N-[(4-bromophenyl)methyl]ethanamine?
The canonical SMILES for 2-(1,3-benzothiazol-2-yl)-N-[(4-bromophenyl)methyl]ethanamine is Brc1ccc(CNCCc2nc3ccccc3s2)cc1.
What is the InChIKey of 2-(1,3-benzothiazol-2-yl)-N-[(4-bromophenyl)methyl]ethanamine?
The InChIKey is XUOSMAIJPHVHKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrN2S/c17-13-7-5-12(6-8-13)11-18-10-9-16-19-14-3-1-2-4-15(14)20-16/h1-8,18H,9-11H2.
What are the key properties of 2-(1,3-benzothiazol-2-yl)-N-[(4-bromophenyl)methyl]ethanamine?
2-(1,3-benzothiazol-2-yl)-N-[(4-bromophenyl)methyl]ethanamine has a molecular weight of 347.28 g/mol, XLogP of 4.39, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-yl)-N-[(4-bromophenyl)methyl]ethanamine is sourced from PubChem (CID 28656147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).