4-[(2-bromo-5-methoxyphenyl)methyl]-3-methyl-2,3-dihydro-1H-quinoxaline

C17H19BrN2O — CID 115318561

IUPAC4-[(2-bromo-5-methoxyphenyl)methyl]-3-methyl-2,3-dihydro-1H-quinoxaline
SMILESCOc1ccc(Br)c(CN2c3ccccc3NCC2C)c1
InChIInChI=1S/C17H19BrN2O/c1-12-10-19-16-5-3-4-6-17(16)20(12)11-13-9-14(21-2)7-8-15(13)18/h3-9,12,19H,10-11H2,1-2H3
InChIKeyXDDGLTHFEMGPPY-UHFFFAOYSA-N
MW347.26 g/mol
LogP4.28
Rot. Bonds3

About 4-[(2-bromo-5-methoxyphenyl)methyl]-3-methyl-2,3-dihydro-1H-quinoxaline

4-[(2-bromo-5-methoxyphenyl)methyl]-3-methyl-2,3-dihydro-1H-quinoxaline (PubChem CID 115318561) has the molecular formula C17H19BrN2O and a molecular weight of 347.26 g/mol. Its IUPAC name is 4-[(2-bromo-5-methoxyphenyl)methyl]-3-methyl-2,3-dihydro-1H-quinoxaline.

Molecular Properties

Compound Name4-[(2-bromo-5-methoxyphenyl)methyl]-3-methyl-2,3-dihydro-1H-quinoxaline
PubChem CID115318561
Molecular FormulaC17H19BrN2O
Molecular Weight347.26 g/mol
Exact Mass346.07
IUPAC Name4-[(2-bromo-5-methoxyphenyl)methyl]-3-methyl-2,3-dihydro-1H-quinoxaline
SMILESCOc1ccc(Br)c(CN2c3ccccc3NCC2C)c1
InChIInChI=1S/C17H19BrN2O/c1-12-10-19-16-5-3-4-6-17(16)20(12)11-13-9-14(21-2)7-8-15(13)18/h3-9,12,19H,10-11H2,1-2H3
InChIKeyXDDGLTHFEMGPPY-UHFFFAOYSA-N
XLogP4.28
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.26
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(5-chloro-2-methoxyphenyl)methyl]-3-methyl-2,3-dihydro-1H-quinoxaline
CID 115318338
4-[(3,5-difluorophenyl)methyl]-3-methyl-2,3-dihydro-1H-quinoxaline
CID 105404987
1-[(2-bromo-5-methoxyphenyl)methyl]-2-methylpiperazine
CID 65323068
1-[(2-bromo-5-methoxyphenyl)methyl]-3-methylpiperidine
CID 65326691
(3R)-1-[(2-bromo-5-methoxyphenyl)methyl]-3-methylpiperazine
CID 113345867
1-[(2-bromo-5-methoxyphenyl)methyl]-5-ethyl-2-methylpiperazine
CID 65331441
4-[2-(2-methoxyethoxy)ethyl]-3-methyl-2,3-dihydro-1H-quinoxaline
CID 115318465
1-[(2-bromo-5-methoxyphenyl)methyl]-6-ethylpiperazine-2,5-dione
CID 65331442
1-[(2-bromo-5-methoxyphenyl)methyl]-3,4-dihydroquinolin-2-one
CID 65326077
1-[(2-bromo-5-methoxyphenyl)methyl]-3,4-dimethylpyrrolidine-2,5-dione
CID 79180750
(4aR,8aR)-1-[(2-bromo-5-methoxyphenyl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
CID 102727810
[1-[(2-bromo-5-methoxyphenyl)methyl]pyrrolidin-2-yl]methanol
CID 65326810

Frequently Asked Questions

What is the IUPAC name of 4-[(2-bromo-5-methoxyphenyl)methyl]-3-methyl-2,3-dihydro-1H-quinoxaline?
The IUPAC name of 4-[(2-bromo-5-methoxyphenyl)methyl]-3-methyl-2,3-dihydro-1H-quinoxaline (CID 115318561) is 4-[(2-bromo-5-methoxyphenyl)methyl]-3-methyl-2,3-dihydro-1H-quinoxaline.
What is the SMILES notation for 4-[(2-bromo-5-methoxyphenyl)methyl]-3-methyl-2,3-dihydro-1H-quinoxaline?
The canonical SMILES for 4-[(2-bromo-5-methoxyphenyl)methyl]-3-methyl-2,3-dihydro-1H-quinoxaline is COc1ccc(Br)c(CN2c3ccccc3NCC2C)c1.
What is the InChIKey of 4-[(2-bromo-5-methoxyphenyl)methyl]-3-methyl-2,3-dihydro-1H-quinoxaline?
The InChIKey is XDDGLTHFEMGPPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrN2O/c1-12-10-19-16-5-3-4-6-17(16)20(12)11-13-9-14(21-2)7-8-15(13)18/h3-9,12,19H,10-11H2,1-2H3.
What are the key properties of 4-[(2-bromo-5-methoxyphenyl)methyl]-3-methyl-2,3-dihydro-1H-quinoxaline?
4-[(2-bromo-5-methoxyphenyl)methyl]-3-methyl-2,3-dihydro-1H-quinoxaline has a molecular weight of 347.26 g/mol, XLogP of 4.28, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-bromo-5-methoxyphenyl)methyl]-3-methyl-2,3-dihydro-1H-quinoxaline is sourced from PubChem (CID 115318561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).