2-[4-[(3-bromophenyl)methylamino]butylamino]-1H-quinolin-4-one

C20H22BrN3O — CID 44533434

IUPAC2-[4-[(3-bromophenyl)methylamino]butylamino]-1H-quinolin-4-one
SMILESO=c1cc(NCCCCNCc2cccc(Br)c2)[nH]c2ccccc12
InChIInChI=1S/C20H22BrN3O/c21-16-7-5-6-15(12-16)14-22-10-3-4-11-23-20-13-19(25)17-8-1-2-9-18(17)24-20/h1-2,5-9,12-13,22H,3-4,10-11,14H2,(H2,23,24,25)
InChIKeyDVYHJXLCIOWWSI-UHFFFAOYSA-N
MW400.32 g/mol
LogP4.27
Rot. Bonds8

About 2-[4-[(3-bromophenyl)methylamino]butylamino]-1H-quinolin-4-one

2-[4-[(3-bromophenyl)methylamino]butylamino]-1H-quinolin-4-one (PubChem CID 44533434) has the molecular formula C20H22BrN3O and a molecular weight of 400.32 g/mol. Its IUPAC name is 2-[4-[(3-bromophenyl)methylamino]butylamino]-1H-quinolin-4-one.

Molecular Properties

Compound Name2-[4-[(3-bromophenyl)methylamino]butylamino]-1H-quinolin-4-one
PubChem CID44533434
Molecular FormulaC20H22BrN3O
Molecular Weight400.32 g/mol
Exact Mass399.09
IUPAC Name2-[4-[(3-bromophenyl)methylamino]butylamino]-1H-quinolin-4-one
SMILESO=c1cc(NCCCCNCc2cccc(Br)c2)[nH]c2ccccc12
InChIInChI=1S/C20H22BrN3O/c21-16-7-5-6-15(12-16)14-22-10-3-4-11-23-20-13-19(25)17-8-1-2-9-18(17)24-20/h1-2,5-9,12-13,22H,3-4,10-11,14H2,(H2,23,24,25)
InChIKeyDVYHJXLCIOWWSI-UHFFFAOYSA-N
XLogP4.27
TPSA56.92 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.32
LogP ≤ 54.27
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-[4-[(3-bromophenyl)methylamino]butylamino]-1H-quinolin-4-one?
The IUPAC name of 2-[4-[(3-bromophenyl)methylamino]butylamino]-1H-quinolin-4-one (CID 44533434) is 2-[4-[(3-bromophenyl)methylamino]butylamino]-1H-quinolin-4-one.
What is the SMILES notation for 2-[4-[(3-bromophenyl)methylamino]butylamino]-1H-quinolin-4-one?
The canonical SMILES for 2-[4-[(3-bromophenyl)methylamino]butylamino]-1H-quinolin-4-one is O=c1cc(NCCCCNCc2cccc(Br)c2)[nH]c2ccccc12.
What is the InChIKey of 2-[4-[(3-bromophenyl)methylamino]butylamino]-1H-quinolin-4-one?
The InChIKey is DVYHJXLCIOWWSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrN3O/c21-16-7-5-6-15(12-16)14-22-10-3-4-11-23-20-13-19(25)17-8-1-2-9-18(17)24-20/h1-2,5-9,12-13,22H,3-4,10-11,14H2,(H2,23,24,25).
What are the key properties of 2-[4-[(3-bromophenyl)methylamino]butylamino]-1H-quinolin-4-one?
2-[4-[(3-bromophenyl)methylamino]butylamino]-1H-quinolin-4-one has a molecular weight of 400.32 g/mol, XLogP of 4.27, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3-bromophenyl)methylamino]butylamino]-1H-quinolin-4-one is sourced from PubChem (CID 44533434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).