8-bromo-N-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]quinolin-4-amine

C23H27BrN4 — CID 166321865

IUPAC8-bromo-N-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]quinolin-4-amine
SMILESCN1CCN(CCCNc2ccnc3c(Br)cccc23)C(c2ccccc2)C1
InChIInChI=1S/C23H27BrN4/c1-27-15-16-28(22(17-27)18-7-3-2-4-8-18)14-6-12-25-21-11-13-26-23-19(21)9-5-10-20(23)24/h2-5,7-11,13,22H,6,12,14-17H2,1H3,(H,25,26)
InChIKeyHLSAUQISBHVQLB-UHFFFAOYSA-N
MW439.40 g/mol
LogP4.79
Rot. Bonds6

About 8-bromo-N-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]quinolin-4-amine

8-bromo-N-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]quinolin-4-amine (PubChem CID 166321865) has the molecular formula C23H27BrN4 and a molecular weight of 439.40 g/mol. Its IUPAC name is 8-bromo-N-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]quinolin-4-amine.

Molecular Properties

Compound Name8-bromo-N-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]quinolin-4-amine
PubChem CID166321865
Molecular FormulaC23H27BrN4
Molecular Weight439.40 g/mol
Exact Mass438.14
IUPAC Name8-bromo-N-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]quinolin-4-amine
SMILESCN1CCN(CCCNc2ccnc3c(Br)cccc23)C(c2ccccc2)C1
InChIInChI=1S/C23H27BrN4/c1-27-15-16-28(22(17-27)18-7-3-2-4-8-18)14-6-12-25-21-11-13-26-23-19(21)9-5-10-20(23)24/h2-5,7-11,13,22H,6,12,14-17H2,1H3,(H,25,26)
InChIKeyHLSAUQISBHVQLB-UHFFFAOYSA-N
XLogP4.79
TPSA31.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.40
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-bromo-N-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]quinolin-4-amine?
The IUPAC name of 8-bromo-N-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]quinolin-4-amine (CID 166321865) is 8-bromo-N-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]quinolin-4-amine.
What is the SMILES notation for 8-bromo-N-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]quinolin-4-amine?
The canonical SMILES for 8-bromo-N-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]quinolin-4-amine is CN1CCN(CCCNc2ccnc3c(Br)cccc23)C(c2ccccc2)C1.
What is the InChIKey of 8-bromo-N-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]quinolin-4-amine?
The InChIKey is HLSAUQISBHVQLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27BrN4/c1-27-15-16-28(22(17-27)18-7-3-2-4-8-18)14-6-12-25-21-11-13-26-23-19(21)9-5-10-20(23)24/h2-5,7-11,13,22H,6,12,14-17H2,1H3,(H,25,26).
What are the key properties of 8-bromo-N-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]quinolin-4-amine?
8-bromo-N-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]quinolin-4-amine has a molecular weight of 439.40 g/mol, XLogP of 4.79, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-N-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]quinolin-4-amine is sourced from PubChem (CID 166321865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).