5-[2,6-dibromo-4-(propylaminomethyl)phenoxy]pentanenitrile

C15H20Br2N2O — CID 107742543

IUPAC5-[2,6-dibromo-4-(propylaminomethyl)phenoxy]pentanenitrile
SMILESCCCNCc1cc(Br)c(OCCCCC#N)c(Br)c1
InChIInChI=1S/C15H20Br2N2O/c1-2-7-19-11-12-9-13(16)15(14(17)10-12)20-8-5-3-4-6-18/h9-10,19H,2-5,7-8,11H2,1H3
InChIKeyLSEDJEIMTSWACG-UHFFFAOYSA-N
MW404.15 g/mol
LogP4.78
Rot. Bonds9

About 5-[2,6-dibromo-4-(propylaminomethyl)phenoxy]pentanenitrile

5-[2,6-dibromo-4-(propylaminomethyl)phenoxy]pentanenitrile (PubChem CID 107742543) has the molecular formula C15H20Br2N2O and a molecular weight of 404.15 g/mol. Its IUPAC name is 5-[2,6-dibromo-4-(propylaminomethyl)phenoxy]pentanenitrile.

Molecular Properties

Compound Name5-[2,6-dibromo-4-(propylaminomethyl)phenoxy]pentanenitrile
PubChem CID107742543
Molecular FormulaC15H20Br2N2O
Molecular Weight404.15 g/mol
Exact Mass401.99
IUPAC Name5-[2,6-dibromo-4-(propylaminomethyl)phenoxy]pentanenitrile
SMILESCCCNCc1cc(Br)c(OCCCCC#N)c(Br)c1
InChIInChI=1S/C15H20Br2N2O/c1-2-7-19-11-12-9-13(16)15(14(17)10-12)20-8-5-3-4-6-18/h9-10,19H,2-5,7-8,11H2,1H3
InChIKeyLSEDJEIMTSWACG-UHFFFAOYSA-N
XLogP4.78
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.15
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[2,6-dibromo-4-[(2-methylpropylamino)methyl]phenoxy]butanenitrile
CID 107743953
N-[[3,5-dibromo-4-(3-ethylsulfanylpropoxy)phenyl]methyl]propan-1-amine
CID 107742293
N-[[3,5-dibromo-4-(2-propoxyethoxy)phenyl]methyl]propan-1-amine
CID 107742570
N-[[3,5-dibromo-4-(2-ethylsulfanylethoxy)phenyl]methyl]propan-1-amine
CID 107742590
N-[[3,5-dibromo-4-(2-ethylbutoxy)phenyl]methyl]propan-1-amine
CID 107742455
2-[1-[[2,6-dibromo-4-(propylaminomethyl)phenoxy]methyl]cyclopropyl]acetonitrile
CID 107742469
N-[[3,5-dibromo-4-(methoxymethoxy)phenyl]methyl]propan-1-amine
CID 107742274
N-[[3,5-dibromo-4-(4-methoxybutoxy)phenyl]methyl]-2-methoxyethanamine
CID 107744687
N-[(3,5-dibromo-4-heptoxyphenyl)methyl]ethanamine
CID 107742175
N-[(3,5-dibromo-4-hexoxyphenyl)methyl]-2-methylpropan-1-amine
CID 107743874
2-[2,6-dibromo-4-[(2-methoxyethylamino)methyl]phenoxy]acetonitrile
CID 107744697
3-[(3,5-dibromo-4-octoxyphenyl)methylamino]propylphosphonic acid
CID 10289318

Frequently Asked Questions

What is the IUPAC name of 5-[2,6-dibromo-4-(propylaminomethyl)phenoxy]pentanenitrile?
The IUPAC name of 5-[2,6-dibromo-4-(propylaminomethyl)phenoxy]pentanenitrile (CID 107742543) is 5-[2,6-dibromo-4-(propylaminomethyl)phenoxy]pentanenitrile.
What is the SMILES notation for 5-[2,6-dibromo-4-(propylaminomethyl)phenoxy]pentanenitrile?
The canonical SMILES for 5-[2,6-dibromo-4-(propylaminomethyl)phenoxy]pentanenitrile is CCCNCc1cc(Br)c(OCCCCC#N)c(Br)c1.
What is the InChIKey of 5-[2,6-dibromo-4-(propylaminomethyl)phenoxy]pentanenitrile?
The InChIKey is LSEDJEIMTSWACG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20Br2N2O/c1-2-7-19-11-12-9-13(16)15(14(17)10-12)20-8-5-3-4-6-18/h9-10,19H,2-5,7-8,11H2,1H3.
What are the key properties of 5-[2,6-dibromo-4-(propylaminomethyl)phenoxy]pentanenitrile?
5-[2,6-dibromo-4-(propylaminomethyl)phenoxy]pentanenitrile has a molecular weight of 404.15 g/mol, XLogP of 4.78, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2,6-dibromo-4-(propylaminomethyl)phenoxy]pentanenitrile is sourced from PubChem (CID 107742543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).