2-bromo-6-[2-(ethylamino)ethylamino]benzonitrile

C11H14BrN3 — CID 114884762

IUPAC2-bromo-6-[2-(ethylamino)ethylamino]benzonitrile
SMILESCCNCCNc1cccc(Br)c1C#N
InChIInChI=1S/C11H14BrN3/c1-2-14-6-7-15-11-5-3-4-10(12)9(11)8-13/h3-5,14-15H,2,6-7H2,1H3
InChIKeyXMBCQTQJHIBFNR-UHFFFAOYSA-N
MW268.16 g/mol
LogP2.34
Rot. Bonds5

About 2-bromo-6-[2-(ethylamino)ethylamino]benzonitrile

2-bromo-6-[2-(ethylamino)ethylamino]benzonitrile (PubChem CID 114884762) has the molecular formula C11H14BrN3 and a molecular weight of 268.16 g/mol. Its IUPAC name is 2-bromo-6-[2-(ethylamino)ethylamino]benzonitrile.

Molecular Properties

Compound Name2-bromo-6-[2-(ethylamino)ethylamino]benzonitrile
PubChem CID114884762
Molecular FormulaC11H14BrN3
Molecular Weight268.16 g/mol
Exact Mass267.04
IUPAC Name2-bromo-6-[2-(ethylamino)ethylamino]benzonitrile
SMILESCCNCCNc1cccc(Br)c1C#N
InChIInChI=1S/C11H14BrN3/c1-2-14-6-7-15-11-5-3-4-10(12)9(11)8-13/h3-5,14-15H,2,6-7H2,1H3
InChIKeyXMBCQTQJHIBFNR-UHFFFAOYSA-N
XLogP2.34
TPSA47.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.16
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-6-[2-(diethylamino)ethylamino]benzonitrile
CID 114880409
2-bromo-6-[2-(dimethylamino)ethylamino]benzonitrile
CID 114880402
2-bromo-6-(3-hydroxypentylamino)benzonitrile
CID 114881411
2-bromo-6-(2-methylsulfonylethylamino)benzonitrile
CID 114880667
2-bromo-6-(3-hydroxybutylamino)benzonitrile
CID 114881117
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
2-bromo-6-[2-(2-hydroxyethoxy)ethylamino]benzonitrile
CID 114880954
2-bromo-6-(2-phenoxyethylamino)benzonitrile
CID 114880862
4-(3-bromo-2-cyanoanilino)butanamide
CID 114880659
2-bromo-6-[2-(triazol-1-yl)ethylamino]benzonitrile
CID 114881350

Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-[2-(ethylamino)ethylamino]benzonitrile?
The IUPAC name of 2-bromo-6-[2-(ethylamino)ethylamino]benzonitrile (CID 114884762) is 2-bromo-6-[2-(ethylamino)ethylamino]benzonitrile.
What is the SMILES notation for 2-bromo-6-[2-(ethylamino)ethylamino]benzonitrile?
The canonical SMILES for 2-bromo-6-[2-(ethylamino)ethylamino]benzonitrile is CCNCCNc1cccc(Br)c1C#N.
What is the InChIKey of 2-bromo-6-[2-(ethylamino)ethylamino]benzonitrile?
The InChIKey is XMBCQTQJHIBFNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrN3/c1-2-14-6-7-15-11-5-3-4-10(12)9(11)8-13/h3-5,14-15H,2,6-7H2,1H3.
What are the key properties of 2-bromo-6-[2-(ethylamino)ethylamino]benzonitrile?
2-bromo-6-[2-(ethylamino)ethylamino]benzonitrile has a molecular weight of 268.16 g/mol, XLogP of 2.34, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-[2-(ethylamino)ethylamino]benzonitrile is sourced from PubChem (CID 114884762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).