N-[(2,5-dibromothiophen-3-yl)-quinolin-7-ylmethyl]ethanamine

C16H14Br2N2S — CID 107968835

IUPACN-[(2,5-dibromothiophen-3-yl)-quinolin-7-ylmethyl]ethanamine
SMILESCCNC(c1ccc2cccnc2c1)c1cc(Br)sc1Br
InChIInChI=1S/C16H14Br2N2S/c1-2-19-15(12-9-14(17)21-16(12)18)11-6-5-10-4-3-7-20-13(10)8-11/h3-9,15,19H,2H2,1H3
InChIKeyYZIFXBIRZMIFJE-UHFFFAOYSA-N
MW426.18 g/mol
LogP5.52
Rot. Bonds4

About N-[(2,5-dibromothiophen-3-yl)-quinolin-7-ylmethyl]ethanamine

N-[(2,5-dibromothiophen-3-yl)-quinolin-7-ylmethyl]ethanamine (PubChem CID 107968835) has the molecular formula C16H14Br2N2S and a molecular weight of 426.18 g/mol. Its IUPAC name is N-[(2,5-dibromothiophen-3-yl)-quinolin-7-ylmethyl]ethanamine.

Molecular Properties

Compound NameN-[(2,5-dibromothiophen-3-yl)-quinolin-7-ylmethyl]ethanamine
PubChem CID107968835
Molecular FormulaC16H14Br2N2S
Molecular Weight426.18 g/mol
Exact Mass423.92
IUPAC NameN-[(2,5-dibromothiophen-3-yl)-quinolin-7-ylmethyl]ethanamine
SMILESCCNC(c1ccc2cccnc2c1)c1cc(Br)sc1Br
InChIInChI=1S/C16H14Br2N2S/c1-2-19-15(12-9-14(17)21-16(12)18)11-6-5-10-4-3-7-20-13(10)8-11/h3-9,15,19H,2H2,1H3
InChIKeyYZIFXBIRZMIFJE-UHFFFAOYSA-N
XLogP5.52
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.18
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(2-chlorofuran-3-yl)-quinolin-7-ylmethyl]ethanamine
CID 106692808
N-[(2,5-dibromothiophen-3-yl)-(3,4-difluorophenyl)methyl]ethanamine
CID 43493210
N-[(4-bromo-3-chlorophenyl)-(2,5-dibromothiophen-3-yl)methyl]ethanamine
CID 81290003
N-[(3-fluorophenyl)-quinolin-7-ylmethyl]ethanamine
CID 81210647
N-[(3-chlorophenyl)-quinolin-7-ylmethyl]ethanamine
CID 81210398
N-[(3-methylthiophen-2-yl)-quinolin-7-ylmethyl]ethanamine
CID 105021434
N-ethyl-1-quinolin-7-ylethanamine
CID 81221005
N-[(2,5-dibromothiophen-3-yl)-(3-propylphenyl)methyl]ethanamine
CID 107969254
N-[(3-bromo-4-fluorophenyl)-(2,5-dibromothiophen-3-yl)methyl]ethanamine
CID 107950429
N-[pyrazin-2-yl(quinolin-7-yl)methyl]ethanamine
CID 81231514
N-[(4-methyl-2-pyridinyl)-quinolin-7-ylmethyl]ethanamine
CID 81228376
N-[(4-tert-butylphenyl)-(2,5-dibromothiophen-3-yl)methyl]ethanamine
CID 43493260

Frequently Asked Questions

What is the IUPAC name of N-[(2,5-dibromothiophen-3-yl)-quinolin-7-ylmethyl]ethanamine?
The IUPAC name of N-[(2,5-dibromothiophen-3-yl)-quinolin-7-ylmethyl]ethanamine (CID 107968835) is N-[(2,5-dibromothiophen-3-yl)-quinolin-7-ylmethyl]ethanamine.
What is the SMILES notation for N-[(2,5-dibromothiophen-3-yl)-quinolin-7-ylmethyl]ethanamine?
The canonical SMILES for N-[(2,5-dibromothiophen-3-yl)-quinolin-7-ylmethyl]ethanamine is CCNC(c1ccc2cccnc2c1)c1cc(Br)sc1Br.
What is the InChIKey of N-[(2,5-dibromothiophen-3-yl)-quinolin-7-ylmethyl]ethanamine?
The InChIKey is YZIFXBIRZMIFJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14Br2N2S/c1-2-19-15(12-9-14(17)21-16(12)18)11-6-5-10-4-3-7-20-13(10)8-11/h3-9,15,19H,2H2,1H3.
What are the key properties of N-[(2,5-dibromothiophen-3-yl)-quinolin-7-ylmethyl]ethanamine?
N-[(2,5-dibromothiophen-3-yl)-quinolin-7-ylmethyl]ethanamine has a molecular weight of 426.18 g/mol, XLogP of 5.52, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,5-dibromothiophen-3-yl)-quinolin-7-ylmethyl]ethanamine is sourced from PubChem (CID 107968835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).