3-bromo-4-[4-(diethylamino)anilino]benzonitrile

C17H18BrN3 — CID 82785653

IUPAC3-bromo-4-[4-(diethylamino)anilino]benzonitrile
SMILESCCN(CC)c1ccc(Nc2ccc(C#N)cc2Br)cc1
InChIInChI=1S/C17H18BrN3/c1-3-21(4-2)15-8-6-14(7-9-15)20-17-10-5-13(12-19)11-16(17)18/h5-11,20H,3-4H2,1-2H3
InChIKeyORIRUTDZTGXMKF-UHFFFAOYSA-N
MW344.26 g/mol
LogP4.91
Rot. Bonds5

About 3-bromo-4-[4-(diethylamino)anilino]benzonitrile

3-bromo-4-[4-(diethylamino)anilino]benzonitrile (PubChem CID 82785653) has the molecular formula C17H18BrN3 and a molecular weight of 344.26 g/mol. Its IUPAC name is 3-bromo-4-[4-(diethylamino)anilino]benzonitrile.

Molecular Properties

Compound Name3-bromo-4-[4-(diethylamino)anilino]benzonitrile
PubChem CID82785653
Molecular FormulaC17H18BrN3
Molecular Weight344.26 g/mol
Exact Mass343.07
IUPAC Name3-bromo-4-[4-(diethylamino)anilino]benzonitrile
SMILESCCN(CC)c1ccc(Nc2ccc(C#N)cc2Br)cc1
InChIInChI=1S/C17H18BrN3/c1-3-21(4-2)15-8-6-14(7-9-15)20-17-10-5-13(12-19)11-16(17)18/h5-11,20H,3-4H2,1-2H3
InChIKeyORIRUTDZTGXMKF-UHFFFAOYSA-N
XLogP4.91
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.26
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

3-bromo-4-(2,4-dibromoanilino)benzonitrile
CID 82797505
3-bromo-4-[(6-methyl-3-pyridinyl)amino]benzonitrile
CID 82798416
3-bromo-4-(3,4-dimethoxyanilino)benzonitrile
CID 82796843
4-(2-bromo-4-fluoroanilino)benzonitrile
CID 28939526
3-bromo-4-(2-propylanilino)benzonitrile
CID 82797891
3-bromo-4-(4-pyrrolidin-1-ylanilino)benzonitrile
CID 82785652
4-(4-amino-3-propoxyanilino)-3-bromobenzonitrile
CID 107787305
3-bromo-4-(propylamino)benzonitrile
CID 43722910
3-bromo-4-(2,4-dibromo-5-methoxyanilino)benzonitrile
CID 103414210
3-bromo-4-[[3,5-dichloro-6-(ethylamino)-2-pyridinyl]amino]benzonitrile
CID 107795168
3-bromo-4-[[6-(ethylamino)-5-methylpyrimidin-4-yl]amino]benzonitrile
CID 107795355
3-bromo-4-[3-(diethylamino)propylamino]benzonitrile
CID 82798589

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[4-(diethylamino)anilino]benzonitrile?
The IUPAC name of 3-bromo-4-[4-(diethylamino)anilino]benzonitrile (CID 82785653) is 3-bromo-4-[4-(diethylamino)anilino]benzonitrile.
What is the SMILES notation for 3-bromo-4-[4-(diethylamino)anilino]benzonitrile?
The canonical SMILES for 3-bromo-4-[4-(diethylamino)anilino]benzonitrile is CCN(CC)c1ccc(Nc2ccc(C#N)cc2Br)cc1.
What is the InChIKey of 3-bromo-4-[4-(diethylamino)anilino]benzonitrile?
The InChIKey is ORIRUTDZTGXMKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrN3/c1-3-21(4-2)15-8-6-14(7-9-15)20-17-10-5-13(12-19)11-16(17)18/h5-11,20H,3-4H2,1-2H3.
What are the key properties of 3-bromo-4-[4-(diethylamino)anilino]benzonitrile?
3-bromo-4-[4-(diethylamino)anilino]benzonitrile has a molecular weight of 344.26 g/mol, XLogP of 4.91, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[4-(diethylamino)anilino]benzonitrile is sourced from PubChem (CID 82785653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).