3-bromo-4-(4-methyl-2,3-dihydroquinoxalin-1-yl)aniline

C15H16BrN3 — CID 55236725

IUPAC3-bromo-4-(4-methyl-2,3-dihydroquinoxalin-1-yl)aniline
SMILESCN1CCN(c2ccc(N)cc2Br)c2ccccc21
InChIInChI=1S/C15H16BrN3/c1-18-8-9-19(15-5-3-2-4-14(15)18)13-7-6-11(17)10-12(13)16/h2-7,10H,8-9,17H2,1H3
InChIKeyJGCBQWNGNWMKTB-UHFFFAOYSA-N
MW318.22 g/mol
LogP3.62
Rot. Bonds1

About 3-bromo-4-(4-methyl-2,3-dihydroquinoxalin-1-yl)aniline

3-bromo-4-(4-methyl-2,3-dihydroquinoxalin-1-yl)aniline (PubChem CID 55236725) has the molecular formula C15H16BrN3 and a molecular weight of 318.22 g/mol. Its IUPAC name is 3-bromo-4-(4-methyl-2,3-dihydroquinoxalin-1-yl)aniline.

Molecular Properties

Compound Name3-bromo-4-(4-methyl-2,3-dihydroquinoxalin-1-yl)aniline
PubChem CID55236725
Molecular FormulaC15H16BrN3
Molecular Weight318.22 g/mol
Exact Mass317.05
IUPAC Name3-bromo-4-(4-methyl-2,3-dihydroquinoxalin-1-yl)aniline
SMILESCN1CCN(c2ccc(N)cc2Br)c2ccccc21
InChIInChI=1S/C15H16BrN3/c1-18-8-9-19(15-5-3-2-4-14(15)18)13-7-6-11(17)10-12(13)16/h2-7,10H,8-9,17H2,1H3
InChIKeyJGCBQWNGNWMKTB-UHFFFAOYSA-N
XLogP3.62
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.22
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(4-methyl-2,3-dihydroquinoxalin-1-yl)aniline?
The IUPAC name of 3-bromo-4-(4-methyl-2,3-dihydroquinoxalin-1-yl)aniline (CID 55236725) is 3-bromo-4-(4-methyl-2,3-dihydroquinoxalin-1-yl)aniline.
What is the SMILES notation for 3-bromo-4-(4-methyl-2,3-dihydroquinoxalin-1-yl)aniline?
The canonical SMILES for 3-bromo-4-(4-methyl-2,3-dihydroquinoxalin-1-yl)aniline is CN1CCN(c2ccc(N)cc2Br)c2ccccc21.
What is the InChIKey of 3-bromo-4-(4-methyl-2,3-dihydroquinoxalin-1-yl)aniline?
The InChIKey is JGCBQWNGNWMKTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrN3/c1-18-8-9-19(15-5-3-2-4-14(15)18)13-7-6-11(17)10-12(13)16/h2-7,10H,8-9,17H2,1H3.
What are the key properties of 3-bromo-4-(4-methyl-2,3-dihydroquinoxalin-1-yl)aniline?
3-bromo-4-(4-methyl-2,3-dihydroquinoxalin-1-yl)aniline has a molecular weight of 318.22 g/mol, XLogP of 3.62, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(4-methyl-2,3-dihydroquinoxalin-1-yl)aniline is sourced from PubChem (CID 55236725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).