2-[4-[2-(3-bromophenyl)ethyl]piperazin-1-yl]quinoline

C21H22BrN3 — CID 18799546

IUPAC2-[4-[2-(3-bromophenyl)ethyl]piperazin-1-yl]quinoline
SMILESBrc1cccc(CCN2CCN(c3ccc4ccccc4n3)CC2)c1
InChIInChI=1S/C21H22BrN3/c22-19-6-3-4-17(16-19)10-11-24-12-14-25(15-13-24)21-9-8-18-5-1-2-7-20(18)23-21/h1-9,16H,10-15H2
InChIKeyFDYXKBMXQNIOAC-UHFFFAOYSA-N
MW396.33 g/mol
LogP4.36
Rot. Bonds4

About 2-[4-[2-(3-bromophenyl)ethyl]piperazin-1-yl]quinoline

2-[4-[2-(3-bromophenyl)ethyl]piperazin-1-yl]quinoline (PubChem CID 18799546) has the molecular formula C21H22BrN3 and a molecular weight of 396.33 g/mol. Its IUPAC name is 2-[4-[2-(3-bromophenyl)ethyl]piperazin-1-yl]quinoline.

Molecular Properties

Compound Name2-[4-[2-(3-bromophenyl)ethyl]piperazin-1-yl]quinoline
PubChem CID18799546
Molecular FormulaC21H22BrN3
Molecular Weight396.33 g/mol
Exact Mass395.10
IUPAC Name2-[4-[2-(3-bromophenyl)ethyl]piperazin-1-yl]quinoline
SMILESBrc1cccc(CCN2CCN(c3ccc4ccccc4n3)CC2)c1
InChIInChI=1S/C21H22BrN3/c22-19-6-3-4-17(16-19)10-11-24-12-14-25(15-13-24)21-9-8-18-5-1-2-7-20(18)23-21/h1-9,16H,10-15H2
InChIKeyFDYXKBMXQNIOAC-UHFFFAOYSA-N
XLogP4.36
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.33
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(3-bromophenyl)ethyl]piperazin-1-yl]quinoline?
The IUPAC name of 2-[4-[2-(3-bromophenyl)ethyl]piperazin-1-yl]quinoline (CID 18799546) is 2-[4-[2-(3-bromophenyl)ethyl]piperazin-1-yl]quinoline.
What is the SMILES notation for 2-[4-[2-(3-bromophenyl)ethyl]piperazin-1-yl]quinoline?
The canonical SMILES for 2-[4-[2-(3-bromophenyl)ethyl]piperazin-1-yl]quinoline is Brc1cccc(CCN2CCN(c3ccc4ccccc4n3)CC2)c1.
What is the InChIKey of 2-[4-[2-(3-bromophenyl)ethyl]piperazin-1-yl]quinoline?
The InChIKey is FDYXKBMXQNIOAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BrN3/c22-19-6-3-4-17(16-19)10-11-24-12-14-25(15-13-24)21-9-8-18-5-1-2-7-20(18)23-21/h1-9,16H,10-15H2.
What are the key properties of 2-[4-[2-(3-bromophenyl)ethyl]piperazin-1-yl]quinoline?
2-[4-[2-(3-bromophenyl)ethyl]piperazin-1-yl]quinoline has a molecular weight of 396.33 g/mol, XLogP of 4.36, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(3-bromophenyl)ethyl]piperazin-1-yl]quinoline is sourced from PubChem (CID 18799546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).