3-(6-bromo-3,4-dihydro-2H-quinoxalin-1-yl)-N-methylaniline

C15H16BrN3 — CID 117031105

IUPAC3-(6-bromo-3,4-dihydro-2H-quinoxalin-1-yl)-N-methylaniline
SMILESCNc1cccc(N2CCNc3cc(Br)ccc32)c1
InChIInChI=1S/C15H16BrN3/c1-17-12-3-2-4-13(10-12)19-8-7-18-14-9-11(16)5-6-15(14)19/h2-6,9-10,17-18H,7-8H2,1H3
InChIKeyHNRHMMDAGZEAAK-UHFFFAOYSA-N
MW318.22 g/mol
LogP4.05
Rot. Bonds2

About 3-(6-bromo-3,4-dihydro-2H-quinoxalin-1-yl)-N-methylaniline

3-(6-bromo-3,4-dihydro-2H-quinoxalin-1-yl)-N-methylaniline (PubChem CID 117031105) has the molecular formula C15H16BrN3 and a molecular weight of 318.22 g/mol. Its IUPAC name is 3-(6-bromo-3,4-dihydro-2H-quinoxalin-1-yl)-N-methylaniline.

Molecular Properties

Compound Name3-(6-bromo-3,4-dihydro-2H-quinoxalin-1-yl)-N-methylaniline
PubChem CID117031105
Molecular FormulaC15H16BrN3
Molecular Weight318.22 g/mol
Exact Mass317.05
IUPAC Name3-(6-bromo-3,4-dihydro-2H-quinoxalin-1-yl)-N-methylaniline
SMILESCNc1cccc(N2CCNc3cc(Br)ccc32)c1
InChIInChI=1S/C15H16BrN3/c1-17-12-3-2-4-13(10-12)19-8-7-18-14-9-11(16)5-6-15(14)19/h2-6,9-10,17-18H,7-8H2,1H3
InChIKeyHNRHMMDAGZEAAK-UHFFFAOYSA-N
XLogP4.05
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.22
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(6-bromo-3,4-dihydro-2H-quinoxalin-1-yl)-N-methylaniline?
The IUPAC name of 3-(6-bromo-3,4-dihydro-2H-quinoxalin-1-yl)-N-methylaniline (CID 117031105) is 3-(6-bromo-3,4-dihydro-2H-quinoxalin-1-yl)-N-methylaniline.
What is the SMILES notation for 3-(6-bromo-3,4-dihydro-2H-quinoxalin-1-yl)-N-methylaniline?
The canonical SMILES for 3-(6-bromo-3,4-dihydro-2H-quinoxalin-1-yl)-N-methylaniline is CNc1cccc(N2CCNc3cc(Br)ccc32)c1.
What is the InChIKey of 3-(6-bromo-3,4-dihydro-2H-quinoxalin-1-yl)-N-methylaniline?
The InChIKey is HNRHMMDAGZEAAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrN3/c1-17-12-3-2-4-13(10-12)19-8-7-18-14-9-11(16)5-6-15(14)19/h2-6,9-10,17-18H,7-8H2,1H3.
What are the key properties of 3-(6-bromo-3,4-dihydro-2H-quinoxalin-1-yl)-N-methylaniline?
3-(6-bromo-3,4-dihydro-2H-quinoxalin-1-yl)-N-methylaniline has a molecular weight of 318.22 g/mol, XLogP of 4.05, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-bromo-3,4-dihydro-2H-quinoxalin-1-yl)-N-methylaniline is sourced from PubChem (CID 117031105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).