2-[2-(3-bromo-4-methoxyphenyl)ethenyl]quinolin-4-amine

C18H15BrN2O — CID 44537312

IUPAC2-[2-(3-bromo-4-methoxyphenyl)ethenyl]quinolin-4-amine
SMILESCOc1ccc(C=Cc2cc(N)c3ccccc3n2)cc1Br
InChIInChI=1S/C18H15BrN2O/c1-22-18-9-7-12(10-15(18)19)6-8-13-11-16(20)14-4-2-3-5-17(14)21-13/h2-11H,1H3,(H2,20,21)
InChIKeyMJCWABWVXSCOAC-UHFFFAOYSA-N
MW355.24 g/mol
LogP4.76
Rot. Bonds3

About 2-[2-(3-bromo-4-methoxyphenyl)ethenyl]quinolin-4-amine

2-[2-(3-bromo-4-methoxyphenyl)ethenyl]quinolin-4-amine (PubChem CID 44537312) has the molecular formula C18H15BrN2O and a molecular weight of 355.24 g/mol. Its IUPAC name is 2-[2-(3-bromo-4-methoxyphenyl)ethenyl]quinolin-4-amine.

Molecular Properties

Compound Name2-[2-(3-bromo-4-methoxyphenyl)ethenyl]quinolin-4-amine
PubChem CID44537312
Molecular FormulaC18H15BrN2O
Molecular Weight355.24 g/mol
Exact Mass354.04
IUPAC Name2-[2-(3-bromo-4-methoxyphenyl)ethenyl]quinolin-4-amine
SMILESCOc1ccc(C=Cc2cc(N)c3ccccc3n2)cc1Br
InChIInChI=1S/C18H15BrN2O/c1-22-18-9-7-12(10-15(18)19)6-8-13-11-16(20)14-4-2-3-5-17(14)21-13/h2-11H,1H3,(H2,20,21)
InChIKeyMJCWABWVXSCOAC-UHFFFAOYSA-N
XLogP4.76
TPSA48.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.24
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-bromo-4-methoxyphenyl)ethenyl]quinolin-4-amine?
The IUPAC name of 2-[2-(3-bromo-4-methoxyphenyl)ethenyl]quinolin-4-amine (CID 44537312) is 2-[2-(3-bromo-4-methoxyphenyl)ethenyl]quinolin-4-amine.
What is the SMILES notation for 2-[2-(3-bromo-4-methoxyphenyl)ethenyl]quinolin-4-amine?
The canonical SMILES for 2-[2-(3-bromo-4-methoxyphenyl)ethenyl]quinolin-4-amine is COc1ccc(C=Cc2cc(N)c3ccccc3n2)cc1Br.
What is the InChIKey of 2-[2-(3-bromo-4-methoxyphenyl)ethenyl]quinolin-4-amine?
The InChIKey is MJCWABWVXSCOAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrN2O/c1-22-18-9-7-12(10-15(18)19)6-8-13-11-16(20)14-4-2-3-5-17(14)21-13/h2-11H,1H3,(H2,20,21).
What are the key properties of 2-[2-(3-bromo-4-methoxyphenyl)ethenyl]quinolin-4-amine?
2-[2-(3-bromo-4-methoxyphenyl)ethenyl]quinolin-4-amine has a molecular weight of 355.24 g/mol, XLogP of 4.76, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-bromo-4-methoxyphenyl)ethenyl]quinolin-4-amine is sourced from PubChem (CID 44537312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).