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

C19H20Br2N4O — CID 18353718

IUPAC2-[3-[(2-amino-3,5-dibromophenyl)methylamino]propylamino]-1H-quinolin-4-one
SMILESNc1c(Br)cc(Br)cc1CNCCCNc1cc(=O)c2ccccc2[nH]1
InChIInChI=1S/C19H20Br2N4O/c20-13-8-12(19(22)15(21)9-13)11-23-6-3-7-24-18-10-17(26)14-4-1-2-5-16(14)25-18/h1-2,4-5,8-10,23H,3,6-7,11,22H2,(H2,24,25,26)
InChIKeyADTALONONYMGSZ-UHFFFAOYSA-N
MW480.20 g/mol
LogP4.23
Rot. Bonds7

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

2-[3-[(2-amino-3,5-dibromophenyl)methylamino]propylamino]-1H-quinolin-4-one (PubChem CID 18353718) has the molecular formula C19H20Br2N4O and a molecular weight of 480.20 g/mol. Its IUPAC name is 2-[3-[(2-amino-3,5-dibromophenyl)methylamino]propylamino]-1H-quinolin-4-one.

Molecular Properties

Compound Name2-[3-[(2-amino-3,5-dibromophenyl)methylamino]propylamino]-1H-quinolin-4-one
PubChem CID18353718
Molecular FormulaC19H20Br2N4O
Molecular Weight480.20 g/mol
Exact Mass478.00
IUPAC Name2-[3-[(2-amino-3,5-dibromophenyl)methylamino]propylamino]-1H-quinolin-4-one
SMILESNc1c(Br)cc(Br)cc1CNCCCNc1cc(=O)c2ccccc2[nH]1
InChIInChI=1S/C19H20Br2N4O/c20-13-8-12(19(22)15(21)9-13)11-23-6-3-7-24-18-10-17(26)14-4-1-2-5-16(14)25-18/h1-2,4-5,8-10,23H,3,6-7,11,22H2,(H2,24,25,26)
InChIKeyADTALONONYMGSZ-UHFFFAOYSA-N
XLogP4.23
TPSA82.94 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.20
LogP ≤ 54.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2-amino-3,5-dibromophenyl)methylamino]propylamino]-1H-quinolin-4-one?
The IUPAC name of 2-[3-[(2-amino-3,5-dibromophenyl)methylamino]propylamino]-1H-quinolin-4-one (CID 18353718) is 2-[3-[(2-amino-3,5-dibromophenyl)methylamino]propylamino]-1H-quinolin-4-one.
What is the SMILES notation for 2-[3-[(2-amino-3,5-dibromophenyl)methylamino]propylamino]-1H-quinolin-4-one?
The canonical SMILES for 2-[3-[(2-amino-3,5-dibromophenyl)methylamino]propylamino]-1H-quinolin-4-one is Nc1c(Br)cc(Br)cc1CNCCCNc1cc(=O)c2ccccc2[nH]1.
What is the InChIKey of 2-[3-[(2-amino-3,5-dibromophenyl)methylamino]propylamino]-1H-quinolin-4-one?
The InChIKey is ADTALONONYMGSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20Br2N4O/c20-13-8-12(19(22)15(21)9-13)11-23-6-3-7-24-18-10-17(26)14-4-1-2-5-16(14)25-18/h1-2,4-5,8-10,23H,3,6-7,11,22H2,(H2,24,25,26).
What are the key properties of 2-[3-[(2-amino-3,5-dibromophenyl)methylamino]propylamino]-1H-quinolin-4-one?
2-[3-[(2-amino-3,5-dibromophenyl)methylamino]propylamino]-1H-quinolin-4-one has a molecular weight of 480.20 g/mol, XLogP of 4.23, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(2-amino-3,5-dibromophenyl)methylamino]propylamino]-1H-quinolin-4-one is sourced from PubChem (CID 18353718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).