6-bromo-N-[4-(4-ethylpiperazin-1-yl)phenyl]quinolin-4-amine

C21H23BrN4 — CID 23767622

IUPAC6-bromo-N-[4-(4-ethylpiperazin-1-yl)phenyl]quinolin-4-amine
SMILESCCN1CCN(c2ccc(Nc3ccnc4ccc(Br)cc34)cc2)CC1
InChIInChI=1S/C21H23BrN4/c1-2-25-11-13-26(14-12-25)18-6-4-17(5-7-18)24-21-9-10-23-20-8-3-16(22)15-19(20)21/h3-10,15H,2,11-14H2,1H3,(H,23,24)
InChIKeyPIAUSIUHHGHFFH-UHFFFAOYSA-N
MW411.35 g/mol
LogP4.88
Rot. Bonds4

About 6-bromo-N-[4-(4-ethylpiperazin-1-yl)phenyl]quinolin-4-amine

6-bromo-N-[4-(4-ethylpiperazin-1-yl)phenyl]quinolin-4-amine (PubChem CID 23767622) has the molecular formula C21H23BrN4 and a molecular weight of 411.35 g/mol. Its IUPAC name is 6-bromo-N-[4-(4-ethylpiperazin-1-yl)phenyl]quinolin-4-amine.

Molecular Properties

Compound Name6-bromo-N-[4-(4-ethylpiperazin-1-yl)phenyl]quinolin-4-amine
PubChem CID23767622
Molecular FormulaC21H23BrN4
Molecular Weight411.35 g/mol
Exact Mass410.11
IUPAC Name6-bromo-N-[4-(4-ethylpiperazin-1-yl)phenyl]quinolin-4-amine
SMILESCCN1CCN(c2ccc(Nc3ccnc4ccc(Br)cc34)cc2)CC1
InChIInChI=1S/C21H23BrN4/c1-2-25-11-13-26(14-12-25)18-6-4-17(5-7-18)24-21-9-10-23-20-8-3-16(22)15-19(20)21/h3-10,15H,2,11-14H2,1H3,(H,23,24)
InChIKeyPIAUSIUHHGHFFH-UHFFFAOYSA-N
XLogP4.88
TPSA31.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.35
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

JP1302
CID 540335
4-Piperazin-1-yl-quinoline
CID 1534386
N-3-Pyridinyl-9-acridinamine
CID 53313
Ucl1848
CID 9811445
9-Acridinamine, N-(4-(4-ethyl-1-piperazinyl)phenyl)-
CID 3072540
4-(4-Methylpiperazino)-2-(2-pyridyl)quinoline
CID 453063
Quinoline, 4-(4-methyl-1-piperazinyl)-2-(3-pyridinyl)-
CID 453068
1,6-Hexanediamine, N,N'-di-4-quinolinyl-
CID 151778
1,8-Octanediamine, N,N'-di-4-quinolinyl-
CID 151780
1,10-Decanediamine, N,N'-di-4-quinolinyl-
CID 151782
[4-(4-Methylpiperazinyl)phenyl]-4-quinolylamine
CID 4567175
Quinoline, 7-bromo-4-(4-diethylamino-1-methyl)butylamino-
CID 3031733

Frequently Asked Questions

What is the IUPAC name of 6-bromo-N-[4-(4-ethylpiperazin-1-yl)phenyl]quinolin-4-amine?
The IUPAC name of 6-bromo-N-[4-(4-ethylpiperazin-1-yl)phenyl]quinolin-4-amine (CID 23767622) is 6-bromo-N-[4-(4-ethylpiperazin-1-yl)phenyl]quinolin-4-amine.
What is the SMILES notation for 6-bromo-N-[4-(4-ethylpiperazin-1-yl)phenyl]quinolin-4-amine?
The canonical SMILES for 6-bromo-N-[4-(4-ethylpiperazin-1-yl)phenyl]quinolin-4-amine is CCN1CCN(c2ccc(Nc3ccnc4ccc(Br)cc34)cc2)CC1.
What is the InChIKey of 6-bromo-N-[4-(4-ethylpiperazin-1-yl)phenyl]quinolin-4-amine?
The InChIKey is PIAUSIUHHGHFFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23BrN4/c1-2-25-11-13-26(14-12-25)18-6-4-17(5-7-18)24-21-9-10-23-20-8-3-16(22)15-19(20)21/h3-10,15H,2,11-14H2,1H3,(H,23,24).
What are the key properties of 6-bromo-N-[4-(4-ethylpiperazin-1-yl)phenyl]quinolin-4-amine?
6-bromo-N-[4-(4-ethylpiperazin-1-yl)phenyl]quinolin-4-amine has a molecular weight of 411.35 g/mol, XLogP of 4.88, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-N-[4-(4-ethylpiperazin-1-yl)phenyl]quinolin-4-amine is sourced from PubChem (CID 23767622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).