2-bromo-6-(2-phenoxyethylamino)benzonitrile

C15H13BrN2O — CID 114880862

IUPAC2-bromo-6-(2-phenoxyethylamino)benzonitrile
SMILESN#Cc1c(Br)cccc1NCCOc1ccccc1
InChIInChI=1S/C15H13BrN2O/c16-14-7-4-8-15(13(14)11-17)18-9-10-19-12-5-2-1-3-6-12/h1-8,18H,9-10H2
InChIKeyZQCWLFRXTZNNJA-UHFFFAOYSA-N
MW317.19 g/mol
LogP3.81
Rot. Bonds5

About 2-bromo-6-(2-phenoxyethylamino)benzonitrile

2-bromo-6-(2-phenoxyethylamino)benzonitrile (PubChem CID 114880862) has the molecular formula C15H13BrN2O and a molecular weight of 317.19 g/mol. Its IUPAC name is 2-bromo-6-(2-phenoxyethylamino)benzonitrile.

Molecular Properties

Compound Name2-bromo-6-(2-phenoxyethylamino)benzonitrile
PubChem CID114880862
Molecular FormulaC15H13BrN2O
Molecular Weight317.19 g/mol
Exact Mass316.02
IUPAC Name2-bromo-6-(2-phenoxyethylamino)benzonitrile
SMILESN#Cc1c(Br)cccc1NCCOc1ccccc1
InChIInChI=1S/C15H13BrN2O/c16-14-7-4-8-15(13(14)11-17)18-9-10-19-12-5-2-1-3-6-12/h1-8,18H,9-10H2
InChIKeyZQCWLFRXTZNNJA-UHFFFAOYSA-N
XLogP3.81
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.19
LogP ≤ 53.81
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

2-[2-(2-aminophenoxy)ethylamino]-6-bromobenzonitrile
CID 114887508
2-bromo-6-[2-(2-hydroxyethoxy)ethylamino]benzonitrile
CID 114880954
2-[2-(3-bromophenoxy)ethylamino]-6-fluorobenzonitrile
CID 47331206
2-amino-3-(2-phenoxyethylamino)benzonitrile
CID 104716563
2-[2-(3-bromo-2-cyanoanilino)ethoxy]acetamide
CID 106236951
2-bromo-6-[2-(ethylamino)ethylamino]benzonitrile
CID 114884762
2-bromo-6-(2-methylsulfonylethylamino)benzonitrile
CID 114880667
2-[2-(3-bromophenoxy)ethylamino]benzonitrile
CID 60731326
2-bromo-6-[2-(dimethylamino)ethylamino]benzonitrile
CID 114880402
2-(3-bromo-2-cyanoanilino)ethanesulfonamide
CID 114880630
2-bromo-6-(pent-4-ynylamino)benzonitrile
CID 106222278
2-bromo-6-(hex-5-ynylamino)benzonitrile
CID 106213520

Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-(2-phenoxyethylamino)benzonitrile?
The IUPAC name of 2-bromo-6-(2-phenoxyethylamino)benzonitrile (CID 114880862) is 2-bromo-6-(2-phenoxyethylamino)benzonitrile.
What is the SMILES notation for 2-bromo-6-(2-phenoxyethylamino)benzonitrile?
The canonical SMILES for 2-bromo-6-(2-phenoxyethylamino)benzonitrile is N#Cc1c(Br)cccc1NCCOc1ccccc1.
What is the InChIKey of 2-bromo-6-(2-phenoxyethylamino)benzonitrile?
The InChIKey is ZQCWLFRXTZNNJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrN2O/c16-14-7-4-8-15(13(14)11-17)18-9-10-19-12-5-2-1-3-6-12/h1-8,18H,9-10H2.
What are the key properties of 2-bromo-6-(2-phenoxyethylamino)benzonitrile?
2-bromo-6-(2-phenoxyethylamino)benzonitrile has a molecular weight of 317.19 g/mol, XLogP of 3.81, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-(2-phenoxyethylamino)benzonitrile is sourced from PubChem (CID 114880862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).