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

C13H18BrN3 — CID 114880409

IUPAC2-bromo-6-[2-(diethylamino)ethylamino]benzonitrile
SMILESCCN(CC)CCNc1cccc(Br)c1C#N
InChIInChI=1S/C13H18BrN3/c1-3-17(4-2)9-8-16-13-7-5-6-12(14)11(13)10-15/h5-7,16H,3-4,8-9H2,1-2H3
InChIKeyOLNVPMJVKIRUAW-UHFFFAOYSA-N
MW296.21 g/mol
LogP3.07
Rot. Bonds6

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

2-bromo-6-[2-(diethylamino)ethylamino]benzonitrile (PubChem CID 114880409) has the molecular formula C13H18BrN3 and a molecular weight of 296.21 g/mol. Its IUPAC name is 2-bromo-6-[2-(diethylamino)ethylamino]benzonitrile.

Molecular Properties

Compound Name2-bromo-6-[2-(diethylamino)ethylamino]benzonitrile
PubChem CID114880409
Molecular FormulaC13H18BrN3
Molecular Weight296.21 g/mol
Exact Mass295.07
IUPAC Name2-bromo-6-[2-(diethylamino)ethylamino]benzonitrile
SMILESCCN(CC)CCNc1cccc(Br)c1C#N
InChIInChI=1S/C13H18BrN3/c1-3-17(4-2)9-8-16-13-7-5-6-12(14)11(13)10-15/h5-7,16H,3-4,8-9H2,1-2H3
InChIKeyOLNVPMJVKIRUAW-UHFFFAOYSA-N
XLogP3.07
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.21
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-bromo-6-[2-(dimethylamino)ethylamino]benzonitrile
CID 114880402
2-bromo-6-[2-(ethylamino)ethylamino]benzonitrile
CID 114884762
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-[(1-hydroxycyclobutyl)methylamino]benzonitrile
CID 114884527

Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-[2-(diethylamino)ethylamino]benzonitrile?
The IUPAC name of 2-bromo-6-[2-(diethylamino)ethylamino]benzonitrile (CID 114880409) is 2-bromo-6-[2-(diethylamino)ethylamino]benzonitrile.
What is the SMILES notation for 2-bromo-6-[2-(diethylamino)ethylamino]benzonitrile?
The canonical SMILES for 2-bromo-6-[2-(diethylamino)ethylamino]benzonitrile is CCN(CC)CCNc1cccc(Br)c1C#N.
What is the InChIKey of 2-bromo-6-[2-(diethylamino)ethylamino]benzonitrile?
The InChIKey is OLNVPMJVKIRUAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrN3/c1-3-17(4-2)9-8-16-13-7-5-6-12(14)11(13)10-15/h5-7,16H,3-4,8-9H2,1-2H3.
What are the key properties of 2-bromo-6-[2-(diethylamino)ethylamino]benzonitrile?
2-bromo-6-[2-(diethylamino)ethylamino]benzonitrile has a molecular weight of 296.21 g/mol, XLogP of 3.07, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-[2-(diethylamino)ethylamino]benzonitrile is sourced from PubChem (CID 114880409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).