2-[2-(2-aminophenoxy)ethylamino]-6-bromobenzonitrile

C15H14BrN3O — CID 114887508

IUPAC2-[2-(2-aminophenoxy)ethylamino]-6-bromobenzonitrile
SMILESN#Cc1c(Br)cccc1NCCOc1ccccc1N
InChIInChI=1S/C15H14BrN3O/c16-12-4-3-6-14(11(12)10-17)19-8-9-20-15-7-2-1-5-13(15)18/h1-7,19H,8-9,18H2
InChIKeyFMDVTZWBNSMVPL-UHFFFAOYSA-N
MW332.20 g/mol
LogP3.39
Rot. Bonds5

About 2-[2-(2-aminophenoxy)ethylamino]-6-bromobenzonitrile

2-[2-(2-aminophenoxy)ethylamino]-6-bromobenzonitrile (PubChem CID 114887508) has the molecular formula C15H14BrN3O and a molecular weight of 332.20 g/mol. Its IUPAC name is 2-[2-(2-aminophenoxy)ethylamino]-6-bromobenzonitrile.

Molecular Properties

Compound Name2-[2-(2-aminophenoxy)ethylamino]-6-bromobenzonitrile
PubChem CID114887508
Molecular FormulaC15H14BrN3O
Molecular Weight332.20 g/mol
Exact Mass331.03
IUPAC Name2-[2-(2-aminophenoxy)ethylamino]-6-bromobenzonitrile
SMILESN#Cc1c(Br)cccc1NCCOc1ccccc1N
InChIInChI=1S/C15H14BrN3O/c16-12-4-3-6-14(11(12)10-17)19-8-9-20-15-7-2-1-5-13(15)18/h1-7,19H,8-9,18H2
InChIKeyFMDVTZWBNSMVPL-UHFFFAOYSA-N
XLogP3.39
TPSA71.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.20
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-6-(2-phenoxyethylamino)benzonitrile
CID 114880862
2-bromo-6-[2-(2-hydroxyethoxy)ethylamino]benzonitrile
CID 114880954
4-[2-(2-aminophenoxy)ethylamino]-2-bromo-3-fluorobenzonitrile
CID 107539524
2-[2-(3-bromo-2-cyanoanilino)ethoxy]acetamide
CID 106236951
2-bromo-6-(2-methylsulfonylethylamino)benzonitrile
CID 114880667
2-(3-bromo-2-cyanoanilino)ethanesulfonamide
CID 114880630
2-bromo-6-[2-(ethylamino)ethylamino]benzonitrile
CID 114884762
2-bromo-6-[2-(dimethylamino)ethylamino]benzonitrile
CID 114880402
4-(3-bromo-2-cyanoanilino)butanamide
CID 114880659
2-bromo-6-(pent-4-ynylamino)benzonitrile
CID 106222278
2-bromo-6-(hex-5-ynylamino)benzonitrile
CID 106213520
2-bromo-6-[2-(diethylamino)ethylamino]benzonitrile
CID 114880409

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-aminophenoxy)ethylamino]-6-bromobenzonitrile?
The IUPAC name of 2-[2-(2-aminophenoxy)ethylamino]-6-bromobenzonitrile (CID 114887508) is 2-[2-(2-aminophenoxy)ethylamino]-6-bromobenzonitrile.
What is the SMILES notation for 2-[2-(2-aminophenoxy)ethylamino]-6-bromobenzonitrile?
The canonical SMILES for 2-[2-(2-aminophenoxy)ethylamino]-6-bromobenzonitrile is N#Cc1c(Br)cccc1NCCOc1ccccc1N.
What is the InChIKey of 2-[2-(2-aminophenoxy)ethylamino]-6-bromobenzonitrile?
The InChIKey is FMDVTZWBNSMVPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrN3O/c16-12-4-3-6-14(11(12)10-17)19-8-9-20-15-7-2-1-5-13(15)18/h1-7,19H,8-9,18H2.
What are the key properties of 2-[2-(2-aminophenoxy)ethylamino]-6-bromobenzonitrile?
2-[2-(2-aminophenoxy)ethylamino]-6-bromobenzonitrile has a molecular weight of 332.20 g/mol, XLogP of 3.39, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-aminophenoxy)ethylamino]-6-bromobenzonitrile is sourced from PubChem (CID 114887508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).