3-[(3,5-dibromo-2-hydroxyphenyl)methylamino]butanenitrile

C11H12Br2N2O — CID 104586880

IUPAC3-[(3,5-dibromo-2-hydroxyphenyl)methylamino]butanenitrile
SMILESCC(CC#N)NCc1cc(Br)cc(Br)c1O
InChIInChI=1S/C11H12Br2N2O/c1-7(2-3-14)15-6-8-4-9(12)5-10(13)11(8)16/h4-5,7,15-16H,2,6H2,1H3
InChIKeyGFGLIGGRIOUQMH-UHFFFAOYSA-N
MW348.04 g/mol
LogP3.31
Rot. Bonds4

About 3-[(3,5-dibromo-2-hydroxyphenyl)methylamino]butanenitrile

3-[(3,5-dibromo-2-hydroxyphenyl)methylamino]butanenitrile (PubChem CID 104586880) has the molecular formula C11H12Br2N2O and a molecular weight of 348.04 g/mol. Its IUPAC name is 3-[(3,5-dibromo-2-hydroxyphenyl)methylamino]butanenitrile.

Molecular Properties

Compound Name3-[(3,5-dibromo-2-hydroxyphenyl)methylamino]butanenitrile
PubChem CID104586880
Molecular FormulaC11H12Br2N2O
Molecular Weight348.04 g/mol
Exact Mass345.93
IUPAC Name3-[(3,5-dibromo-2-hydroxyphenyl)methylamino]butanenitrile
SMILESCC(CC#N)NCc1cc(Br)cc(Br)c1O
InChIInChI=1S/C11H12Br2N2O/c1-7(2-3-14)15-6-8-4-9(12)5-10(13)11(8)16/h4-5,7,15-16H,2,6H2,1H3
InChIKeyGFGLIGGRIOUQMH-UHFFFAOYSA-N
XLogP3.31
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.04
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

3-(2,4,6-tribromoanilino)butanenitrile
CID 60913132
3-[(2-bromo-5-fluorophenyl)methylamino]butanenitrile
CID 61016435
3-[(2-hydroxy-5-methylphenyl)methylamino]butanenitrile
CID 104586902
N-[(3,5-dibromo-2-methoxyphenyl)methyl]pent-4-yn-2-amine
CID 113244948
4-bromo-2-methyl-6-[(propan-2-ylamino)methyl]phenol
CID 112554002
3-[(3,5-dibromo-2-ethoxyphenyl)methylamino]pentanenitrile
CID 62648012
3-[(5-bromo-2-hydroxyphenyl)methylamino]pentanenitrile
CID 104695396
2,4-dibromo-6-[(2-methylsulfanylethylamino)methyl]phenol
CID 115904465
3-[(5-chloro-2-fluorophenyl)methylamino]butanenitrile
CID 104586886
3-[(3-bromothiophen-2-yl)methylamino]butanenitrile
CID 78924538
4-[(3,5-dibromo-2-methoxyphenyl)methylamino]pentan-2-ol
CID 113376063
3-[(2-fluoro-5-methylphenyl)methylamino]butanenitrile
CID 104586862

Frequently Asked Questions

What is the IUPAC name of 3-[(3,5-dibromo-2-hydroxyphenyl)methylamino]butanenitrile?
The IUPAC name of 3-[(3,5-dibromo-2-hydroxyphenyl)methylamino]butanenitrile (CID 104586880) is 3-[(3,5-dibromo-2-hydroxyphenyl)methylamino]butanenitrile.
What is the SMILES notation for 3-[(3,5-dibromo-2-hydroxyphenyl)methylamino]butanenitrile?
The canonical SMILES for 3-[(3,5-dibromo-2-hydroxyphenyl)methylamino]butanenitrile is CC(CC#N)NCc1cc(Br)cc(Br)c1O.
What is the InChIKey of 3-[(3,5-dibromo-2-hydroxyphenyl)methylamino]butanenitrile?
The InChIKey is GFGLIGGRIOUQMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12Br2N2O/c1-7(2-3-14)15-6-8-4-9(12)5-10(13)11(8)16/h4-5,7,15-16H,2,6H2,1H3.
What are the key properties of 3-[(3,5-dibromo-2-hydroxyphenyl)methylamino]butanenitrile?
3-[(3,5-dibromo-2-hydroxyphenyl)methylamino]butanenitrile has a molecular weight of 348.04 g/mol, XLogP of 3.31, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,5-dibromo-2-hydroxyphenyl)methylamino]butanenitrile is sourced from PubChem (CID 104586880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).