2-[2,6-dibromo-4-[(2-methoxyethylamino)methyl]phenoxy]acetonitrile

C12H14Br2N2O2 — CID 107744697

IUPAC2-[2,6-dibromo-4-[(2-methoxyethylamino)methyl]phenoxy]acetonitrile
SMILESCOCCNCc1cc(Br)c(OCC#N)c(Br)c1
InChIInChI=1S/C12H14Br2N2O2/c1-17-5-3-16-8-9-6-10(13)12(11(14)7-9)18-4-2-15/h6-7,16H,3-5,8H2,1H3
InChIKeyVNXHUEAUURIKEE-UHFFFAOYSA-N
MW378.06 g/mol
LogP2.85
Rot. Bonds7

About 2-[2,6-dibromo-4-[(2-methoxyethylamino)methyl]phenoxy]acetonitrile

2-[2,6-dibromo-4-[(2-methoxyethylamino)methyl]phenoxy]acetonitrile (PubChem CID 107744697) has the molecular formula C12H14Br2N2O2 and a molecular weight of 378.06 g/mol. Its IUPAC name is 2-[2,6-dibromo-4-[(2-methoxyethylamino)methyl]phenoxy]acetonitrile.

Molecular Properties

Compound Name2-[2,6-dibromo-4-[(2-methoxyethylamino)methyl]phenoxy]acetonitrile
PubChem CID107744697
Molecular FormulaC12H14Br2N2O2
Molecular Weight378.06 g/mol
Exact Mass375.94
IUPAC Name2-[2,6-dibromo-4-[(2-methoxyethylamino)methyl]phenoxy]acetonitrile
SMILESCOCCNCc1cc(Br)c(OCC#N)c(Br)c1
InChIInChI=1S/C12H14Br2N2O2/c1-17-5-3-16-8-9-6-10(13)12(11(14)7-9)18-4-2-15/h6-7,16H,3-5,8H2,1H3
InChIKeyVNXHUEAUURIKEE-UHFFFAOYSA-N
XLogP2.85
TPSA54.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.06
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[[3,5-dibromo-4-(4-methoxybutoxy)phenyl]methyl]-2-methoxyethanamine
CID 107744687
N-[[3,5-dibromo-4-(2,2-difluoroethoxy)phenyl]methyl]-2-methoxyethanamine
CID 107744660
N-[[3,5-dibromo-4-(2-propoxyethoxy)phenyl]methyl]-2-methoxyethanamine
CID 107744907
N-[(3-bromo-4-but-2-ynoxy-5-ethoxyphenyl)methyl]-2-methoxyethanamine
CID 63062483
2-[2,6-dibromo-4-[(2-methoxyethylamino)methyl]phenoxy]-N-methylacetamide
CID 107744887
2-[2-bromo-6-ethoxy-4-(ethylaminomethyl)phenoxy]acetonitrile
CID 60889105
5-[2,6-dibromo-4-(propylaminomethyl)phenoxy]pentanenitrile
CID 107742543
N-[(3-bromo-5-ethoxy-4-methoxyphenyl)methyl]-2-methoxyethanamine;hydrochloride
CID 17295767
2-[2-bromo-6-methoxy-4-[(2-methoxyethylamino)methyl]phenoxy]ethanol
CID 55218721
2-[2-chloro-6-[(2-methoxyethylamino)methyl]phenoxy]acetonitrile
CID 112610606
N-[[3,5-dibromo-4-(4-methoxybutoxy)phenyl]methyl]ethanamine
CID 107742112
N-[[3,5-dibromo-4-(methoxymethoxy)phenyl]methyl]propan-1-amine
CID 107742274

Frequently Asked Questions

What is the IUPAC name of 2-[2,6-dibromo-4-[(2-methoxyethylamino)methyl]phenoxy]acetonitrile?
The IUPAC name of 2-[2,6-dibromo-4-[(2-methoxyethylamino)methyl]phenoxy]acetonitrile (CID 107744697) is 2-[2,6-dibromo-4-[(2-methoxyethylamino)methyl]phenoxy]acetonitrile.
What is the SMILES notation for 2-[2,6-dibromo-4-[(2-methoxyethylamino)methyl]phenoxy]acetonitrile?
The canonical SMILES for 2-[2,6-dibromo-4-[(2-methoxyethylamino)methyl]phenoxy]acetonitrile is COCCNCc1cc(Br)c(OCC#N)c(Br)c1.
What is the InChIKey of 2-[2,6-dibromo-4-[(2-methoxyethylamino)methyl]phenoxy]acetonitrile?
The InChIKey is VNXHUEAUURIKEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14Br2N2O2/c1-17-5-3-16-8-9-6-10(13)12(11(14)7-9)18-4-2-15/h6-7,16H,3-5,8H2,1H3.
What are the key properties of 2-[2,6-dibromo-4-[(2-methoxyethylamino)methyl]phenoxy]acetonitrile?
2-[2,6-dibromo-4-[(2-methoxyethylamino)methyl]phenoxy]acetonitrile has a molecular weight of 378.06 g/mol, XLogP of 2.85, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,6-dibromo-4-[(2-methoxyethylamino)methyl]phenoxy]acetonitrile is sourced from PubChem (CID 107744697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).