2-[2-(bromomethyl)azepan-1-yl]quinoxaline

C15H18BrN3 — CID 116638719

IUPAC2-[2-(bromomethyl)azepan-1-yl]quinoxaline
SMILESBrCC1CCCCCN1c1cnc2ccccc2n1
InChIInChI=1S/C15H18BrN3/c16-10-12-6-2-1-5-9-19(12)15-11-17-13-7-3-4-8-14(13)18-15/h3-4,7-8,11-12H,1-2,5-6,9-10H2
InChIKeyWYKRLTQSEHWDAZ-UHFFFAOYSA-N
MW320.23 g/mol
LogP3.77
Rot. Bonds2

About 2-[2-(bromomethyl)azepan-1-yl]quinoxaline

2-[2-(bromomethyl)azepan-1-yl]quinoxaline (PubChem CID 116638719) has the molecular formula C15H18BrN3 and a molecular weight of 320.23 g/mol. Its IUPAC name is 2-[2-(bromomethyl)azepan-1-yl]quinoxaline.

Molecular Properties

Compound Name2-[2-(bromomethyl)azepan-1-yl]quinoxaline
PubChem CID116638719
Molecular FormulaC15H18BrN3
Molecular Weight320.23 g/mol
Exact Mass319.07
IUPAC Name2-[2-(bromomethyl)azepan-1-yl]quinoxaline
SMILESBrCC1CCCCCN1c1cnc2ccccc2n1
InChIInChI=1S/C15H18BrN3/c16-10-12-6-2-1-5-9-19(12)15-11-17-13-7-3-4-8-14(13)18-15/h3-4,7-8,11-12H,1-2,5-6,9-10H2
InChIKeyWYKRLTQSEHWDAZ-UHFFFAOYSA-N
XLogP3.77
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.23
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(2S)-2-(2-phenylethyl)pyrrolidin-1-yl]quinoxaline
CID 97015354
2-[2-(bromomethyl)azepan-1-yl]-3-methylquinoxaline
CID 116638816
N-[(1-quinoxalin-2-ylpyrrolidin-2-yl)methyl]ethanamine
CID 55090959
2-(2-pyrrolidin-2-ylpiperidin-1-yl)quinoxaline
CID 63254716
2-(bromomethyl)-1-(6-ethoxypyrazin-2-yl)azepane
CID 116638703
2-[3-(bromomethyl)pyrrolidin-1-yl]quinoxaline
CID 80679052
2-[2-(2-bromoethyl)pyrrolidin-1-yl]quinoline
CID 112748091
3-[2-(bromomethyl)piperidin-1-yl]-6-methylpyridazine
CID 80676121
4-[[2-(bromomethyl)azepan-1-yl]methyl]quinoline
CID 116638308
3-[2-(bromomethyl)pyrrolidin-1-yl]pyridazine
CID 80668055
2-[(2R)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]quinoxaline
CID 95342310
2-[2-(3-chloropropyl)pyrrolidin-1-yl]quinoline
CID 63390155

Frequently Asked Questions

What is the IUPAC name of 2-[2-(bromomethyl)azepan-1-yl]quinoxaline?
The IUPAC name of 2-[2-(bromomethyl)azepan-1-yl]quinoxaline (CID 116638719) is 2-[2-(bromomethyl)azepan-1-yl]quinoxaline.
What is the SMILES notation for 2-[2-(bromomethyl)azepan-1-yl]quinoxaline?
The canonical SMILES for 2-[2-(bromomethyl)azepan-1-yl]quinoxaline is BrCC1CCCCCN1c1cnc2ccccc2n1.
What is the InChIKey of 2-[2-(bromomethyl)azepan-1-yl]quinoxaline?
The InChIKey is WYKRLTQSEHWDAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrN3/c16-10-12-6-2-1-5-9-19(12)15-11-17-13-7-3-4-8-14(13)18-15/h3-4,7-8,11-12H,1-2,5-6,9-10H2.
What are the key properties of 2-[2-(bromomethyl)azepan-1-yl]quinoxaline?
2-[2-(bromomethyl)azepan-1-yl]quinoxaline has a molecular weight of 320.23 g/mol, XLogP of 3.77, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(bromomethyl)azepan-1-yl]quinoxaline is sourced from PubChem (CID 116638719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).