4-[2,6-dibromo-4-[(2-methylpropylamino)methyl]phenoxy]butanenitrile

C15H20Br2N2O — CID 107743953

IUPAC4-[2,6-dibromo-4-[(2-methylpropylamino)methyl]phenoxy]butanenitrile
SMILESCC(C)CNCc1cc(Br)c(OCCCC#N)c(Br)c1
InChIInChI=1S/C15H20Br2N2O/c1-11(2)9-19-10-12-7-13(16)15(14(17)8-12)20-6-4-3-5-18/h7-8,11,19H,3-4,6,9-10H2,1-2H3
InChIKeyWBBPEOOLWFKWGA-UHFFFAOYSA-N
MW404.15 g/mol
LogP4.64
Rot. Bonds8

About 4-[2,6-dibromo-4-[(2-methylpropylamino)methyl]phenoxy]butanenitrile

4-[2,6-dibromo-4-[(2-methylpropylamino)methyl]phenoxy]butanenitrile (PubChem CID 107743953) has the molecular formula C15H20Br2N2O and a molecular weight of 404.15 g/mol. Its IUPAC name is 4-[2,6-dibromo-4-[(2-methylpropylamino)methyl]phenoxy]butanenitrile.

Molecular Properties

Compound Name4-[2,6-dibromo-4-[(2-methylpropylamino)methyl]phenoxy]butanenitrile
PubChem CID107743953
Molecular FormulaC15H20Br2N2O
Molecular Weight404.15 g/mol
Exact Mass401.99
IUPAC Name4-[2,6-dibromo-4-[(2-methylpropylamino)methyl]phenoxy]butanenitrile
SMILESCC(C)CNCc1cc(Br)c(OCCCC#N)c(Br)c1
InChIInChI=1S/C15H20Br2N2O/c1-11(2)9-19-10-12-7-13(16)15(14(17)8-12)20-6-4-3-5-18/h7-8,11,19H,3-4,6,9-10H2,1-2H3
InChIKeyWBBPEOOLWFKWGA-UHFFFAOYSA-N
XLogP4.64
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.15
LogP ≤ 54.64
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-dimethyl-4-[(2-methylpropylamino)methyl]phenoxy]butanenitrile
CID 63061854
N-[(3,5-dibromo-4-hexoxyphenyl)methyl]-2-methylpropan-1-amine
CID 107743874
5-[2,6-dimethyl-4-[(2-methylpropylamino)methyl]phenoxy]pentanenitrile
CID 63061507
5-[2,6-dibromo-4-(propylaminomethyl)phenoxy]pentanenitrile
CID 107742543
N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-2-methylpropan-1-amine;hydrochloride
CID 17155625
N-[[3,5-dibromo-4-(3-methylbut-3-enoxy)phenyl]methyl]-2-methylpropan-1-amine
CID 107744383
4-[4-bromo-2-methyl-6-[(2-methylpropylamino)methyl]phenoxy]butanenitrile
CID 115961537
N-[[3,5-dibromo-4-(2-phenylmethoxyethoxy)phenyl]methyl]-2-methylpropan-1-amine
CID 112752192
5-[4-bromo-2-methyl-6-[(2-methylpropylamino)methyl]phenoxy]pentanenitrile
CID 115961536
N-[(3,5-dibromo-4-pent-4-ynoxyphenyl)methyl]ethanamine
CID 107742221
2-[2-bromo-4-[(2-methylpropylamino)methyl]phenoxy]acetonitrile
CID 55146625
2-[2,6-dibromo-4-[(2-methylpropylamino)methyl]phenoxy]-N-methylacetamide
CID 107744239

Frequently Asked Questions

What is the IUPAC name of 4-[2,6-dibromo-4-[(2-methylpropylamino)methyl]phenoxy]butanenitrile?
The IUPAC name of 4-[2,6-dibromo-4-[(2-methylpropylamino)methyl]phenoxy]butanenitrile (CID 107743953) is 4-[2,6-dibromo-4-[(2-methylpropylamino)methyl]phenoxy]butanenitrile.
What is the SMILES notation for 4-[2,6-dibromo-4-[(2-methylpropylamino)methyl]phenoxy]butanenitrile?
The canonical SMILES for 4-[2,6-dibromo-4-[(2-methylpropylamino)methyl]phenoxy]butanenitrile is CC(C)CNCc1cc(Br)c(OCCCC#N)c(Br)c1.
What is the InChIKey of 4-[2,6-dibromo-4-[(2-methylpropylamino)methyl]phenoxy]butanenitrile?
The InChIKey is WBBPEOOLWFKWGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20Br2N2O/c1-11(2)9-19-10-12-7-13(16)15(14(17)8-12)20-6-4-3-5-18/h7-8,11,19H,3-4,6,9-10H2,1-2H3.
What are the key properties of 4-[2,6-dibromo-4-[(2-methylpropylamino)methyl]phenoxy]butanenitrile?
4-[2,6-dibromo-4-[(2-methylpropylamino)methyl]phenoxy]butanenitrile has a molecular weight of 404.15 g/mol, XLogP of 4.64, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,6-dibromo-4-[(2-methylpropylamino)methyl]phenoxy]butanenitrile is sourced from PubChem (CID 107743953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).