1-(5-bromofuran-2-yl)-N-[2-(4-nitrophenyl)ethyl]ethanamine

C14H15BrN2O3 — CID 104652865

IUPAC1-(5-bromofuran-2-yl)-N-[2-(4-nitrophenyl)ethyl]ethanamine
SMILESCC(NCCc1ccc([N+](=O)[O-])cc1)c1ccc(Br)o1
InChIInChI=1S/C14H15BrN2O3/c1-10(13-6-7-14(15)20-13)16-9-8-11-2-4-12(5-3-11)17(18)19/h2-7,10,16H,8-9H2,1H3
InChIKeyXXYWNTPNQPHGPT-UHFFFAOYSA-N
MW339.19 g/mol
LogP3.84
Rot. Bonds6

About 1-(5-bromofuran-2-yl)-N-[2-(4-nitrophenyl)ethyl]ethanamine

1-(5-bromofuran-2-yl)-N-[2-(4-nitrophenyl)ethyl]ethanamine (PubChem CID 104652865) has the molecular formula C14H15BrN2O3 and a molecular weight of 339.19 g/mol. Its IUPAC name is 1-(5-bromofuran-2-yl)-N-[2-(4-nitrophenyl)ethyl]ethanamine.

Molecular Properties

Compound Name1-(5-bromofuran-2-yl)-N-[2-(4-nitrophenyl)ethyl]ethanamine
PubChem CID104652865
Molecular FormulaC14H15BrN2O3
Molecular Weight339.19 g/mol
Exact Mass338.03
IUPAC Name1-(5-bromofuran-2-yl)-N-[2-(4-nitrophenyl)ethyl]ethanamine
SMILESCC(NCCc1ccc([N+](=O)[O-])cc1)c1ccc(Br)o1
InChIInChI=1S/C14H15BrN2O3/c1-10(13-6-7-14(15)20-13)16-9-8-11-2-4-12(5-3-11)17(18)19/h2-7,10,16H,8-9H2,1H3
InChIKeyXXYWNTPNQPHGPT-UHFFFAOYSA-N
XLogP3.84
TPSA68.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.19
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(5-bromofuran-2-yl)-N-[2-(4-nitrophenyl)ethyl]ethanamine?
The IUPAC name of 1-(5-bromofuran-2-yl)-N-[2-(4-nitrophenyl)ethyl]ethanamine (CID 104652865) is 1-(5-bromofuran-2-yl)-N-[2-(4-nitrophenyl)ethyl]ethanamine.
What is the SMILES notation for 1-(5-bromofuran-2-yl)-N-[2-(4-nitrophenyl)ethyl]ethanamine?
The canonical SMILES for 1-(5-bromofuran-2-yl)-N-[2-(4-nitrophenyl)ethyl]ethanamine is CC(NCCc1ccc([N+](=O)[O-])cc1)c1ccc(Br)o1.
What is the InChIKey of 1-(5-bromofuran-2-yl)-N-[2-(4-nitrophenyl)ethyl]ethanamine?
The InChIKey is XXYWNTPNQPHGPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN2O3/c1-10(13-6-7-14(15)20-13)16-9-8-11-2-4-12(5-3-11)17(18)19/h2-7,10,16H,8-9H2,1H3.
What are the key properties of 1-(5-bromofuran-2-yl)-N-[2-(4-nitrophenyl)ethyl]ethanamine?
1-(5-bromofuran-2-yl)-N-[2-(4-nitrophenyl)ethyl]ethanamine has a molecular weight of 339.19 g/mol, XLogP of 3.84, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromofuran-2-yl)-N-[2-(4-nitrophenyl)ethyl]ethanamine is sourced from PubChem (CID 104652865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).