2-[3-[(3,5-dibromophenyl)methylamino]propylamino]-1H-quinolin-4-one

C19H19Br2N3O — CID 18353742

IUPAC2-[3-[(3,5-dibromophenyl)methylamino]propylamino]-1H-quinolin-4-one
SMILESO=c1cc(NCCCNCc2cc(Br)cc(Br)c2)[nH]c2ccccc12
InChIInChI=1S/C19H19Br2N3O/c20-14-8-13(9-15(21)10-14)12-22-6-3-7-23-19-11-18(25)16-4-1-2-5-17(16)24-19/h1-2,4-5,8-11,22H,3,6-7,12H2,(H2,23,24,25)
InChIKeyPDHVQCVGBAIYEA-UHFFFAOYSA-N
MW465.19 g/mol
LogP4.64
Rot. Bonds7

About 2-[3-[(3,5-dibromophenyl)methylamino]propylamino]-1H-quinolin-4-one

2-[3-[(3,5-dibromophenyl)methylamino]propylamino]-1H-quinolin-4-one (PubChem CID 18353742) has the molecular formula C19H19Br2N3O and a molecular weight of 465.19 g/mol. Its IUPAC name is 2-[3-[(3,5-dibromophenyl)methylamino]propylamino]-1H-quinolin-4-one.

Molecular Properties

Compound Name2-[3-[(3,5-dibromophenyl)methylamino]propylamino]-1H-quinolin-4-one
PubChem CID18353742
Molecular FormulaC19H19Br2N3O
Molecular Weight465.19 g/mol
Exact Mass462.99
IUPAC Name2-[3-[(3,5-dibromophenyl)methylamino]propylamino]-1H-quinolin-4-one
SMILESO=c1cc(NCCCNCc2cc(Br)cc(Br)c2)[nH]c2ccccc12
InChIInChI=1S/C19H19Br2N3O/c20-14-8-13(9-15(21)10-14)12-22-6-3-7-23-19-11-18(25)16-4-1-2-5-17(16)24-19/h1-2,4-5,8-11,22H,3,6-7,12H2,(H2,23,24,25)
InChIKeyPDHVQCVGBAIYEA-UHFFFAOYSA-N
XLogP4.64
TPSA56.92 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.19
LogP ≤ 54.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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 2-[3-[(3,5-dibromophenyl)methylamino]propylamino]-1H-quinolin-4-one?
The IUPAC name of 2-[3-[(3,5-dibromophenyl)methylamino]propylamino]-1H-quinolin-4-one (CID 18353742) is 2-[3-[(3,5-dibromophenyl)methylamino]propylamino]-1H-quinolin-4-one.
What is the SMILES notation for 2-[3-[(3,5-dibromophenyl)methylamino]propylamino]-1H-quinolin-4-one?
The canonical SMILES for 2-[3-[(3,5-dibromophenyl)methylamino]propylamino]-1H-quinolin-4-one is O=c1cc(NCCCNCc2cc(Br)cc(Br)c2)[nH]c2ccccc12.
What is the InChIKey of 2-[3-[(3,5-dibromophenyl)methylamino]propylamino]-1H-quinolin-4-one?
The InChIKey is PDHVQCVGBAIYEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19Br2N3O/c20-14-8-13(9-15(21)10-14)12-22-6-3-7-23-19-11-18(25)16-4-1-2-5-17(16)24-19/h1-2,4-5,8-11,22H,3,6-7,12H2,(H2,23,24,25).
What are the key properties of 2-[3-[(3,5-dibromophenyl)methylamino]propylamino]-1H-quinolin-4-one?
2-[3-[(3,5-dibromophenyl)methylamino]propylamino]-1H-quinolin-4-one has a molecular weight of 465.19 g/mol, XLogP of 4.64, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(3,5-dibromophenyl)methylamino]propylamino]-1H-quinolin-4-one is sourced from PubChem (CID 18353742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).