2-(4-bromophenyl)-4-pentan-2-ylquinoline

C20H20BrN — CID 174484205

IUPAC2-(4-bromophenyl)-4-pentan-2-ylquinoline
SMILESCCCC(C)c1cc(-c2ccc(Br)cc2)nc2ccccc12
InChIInChI=1S/C20H20BrN/c1-3-6-14(2)18-13-20(15-9-11-16(21)12-10-15)22-19-8-5-4-7-17(18)19/h4-5,7-14H,3,6H2,1-2H3
InChIKeyNCPBXTMPSZKWFG-UHFFFAOYSA-N
MW354.29 g/mol
LogP6.57
Rot. Bonds4

About 2-(4-bromophenyl)-4-pentan-2-ylquinoline

2-(4-bromophenyl)-4-pentan-2-ylquinoline (PubChem CID 174484205) has the molecular formula C20H20BrN and a molecular weight of 354.29 g/mol. Its IUPAC name is 2-(4-bromophenyl)-4-pentan-2-ylquinoline.

Molecular Properties

Compound Name2-(4-bromophenyl)-4-pentan-2-ylquinoline
PubChem CID174484205
Molecular FormulaC20H20BrN
Molecular Weight354.29 g/mol
Exact Mass353.08
IUPAC Name2-(4-bromophenyl)-4-pentan-2-ylquinoline
SMILESCCCC(C)c1cc(-c2ccc(Br)cc2)nc2ccccc12
InChIInChI=1S/C20H20BrN/c1-3-6-14(2)18-13-20(15-9-11-16(21)12-10-15)22-19-8-5-4-7-17(18)19/h4-5,7-14H,3,6H2,1-2H3
InChIKeyNCPBXTMPSZKWFG-UHFFFAOYSA-N
XLogP6.57
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.29
LogP ≤ 56.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-4-pentan-2-ylquinoline?
The IUPAC name of 2-(4-bromophenyl)-4-pentan-2-ylquinoline (CID 174484205) is 2-(4-bromophenyl)-4-pentan-2-ylquinoline.
What is the SMILES notation for 2-(4-bromophenyl)-4-pentan-2-ylquinoline?
The canonical SMILES for 2-(4-bromophenyl)-4-pentan-2-ylquinoline is CCCC(C)c1cc(-c2ccc(Br)cc2)nc2ccccc12.
What is the InChIKey of 2-(4-bromophenyl)-4-pentan-2-ylquinoline?
The InChIKey is NCPBXTMPSZKWFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrN/c1-3-6-14(2)18-13-20(15-9-11-16(21)12-10-15)22-19-8-5-4-7-17(18)19/h4-5,7-14H,3,6H2,1-2H3.
What are the key properties of 2-(4-bromophenyl)-4-pentan-2-ylquinoline?
2-(4-bromophenyl)-4-pentan-2-ylquinoline has a molecular weight of 354.29 g/mol, XLogP of 6.57, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-4-pentan-2-ylquinoline is sourced from PubChem (CID 174484205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).