3-bromo-4-(3,4-dimethoxyanilino)benzonitrile

C15H13BrN2O2 — CID 82796843

IUPAC3-bromo-4-(3,4-dimethoxyanilino)benzonitrile
SMILESCOc1ccc(Nc2ccc(C#N)cc2Br)cc1OC
InChIInChI=1S/C15H13BrN2O2/c1-19-14-6-4-11(8-15(14)20-2)18-13-5-3-10(9-17)7-12(13)16/h3-8,18H,1-2H3
InChIKeyDHBSLKCELUNCKM-UHFFFAOYSA-N
MW333.19 g/mol
LogP4.08
Rot. Bonds4

About 3-bromo-4-(3,4-dimethoxyanilino)benzonitrile

3-bromo-4-(3,4-dimethoxyanilino)benzonitrile (PubChem CID 82796843) has the molecular formula C15H13BrN2O2 and a molecular weight of 333.19 g/mol. Its IUPAC name is 3-bromo-4-(3,4-dimethoxyanilino)benzonitrile.

Molecular Properties

Compound Name3-bromo-4-(3,4-dimethoxyanilino)benzonitrile
PubChem CID82796843
Molecular FormulaC15H13BrN2O2
Molecular Weight333.19 g/mol
Exact Mass332.02
IUPAC Name3-bromo-4-(3,4-dimethoxyanilino)benzonitrile
SMILESCOc1ccc(Nc2ccc(C#N)cc2Br)cc1OC
InChIInChI=1S/C15H13BrN2O2/c1-19-14-6-4-11(8-15(14)20-2)18-13-5-3-10(9-17)7-12(13)16/h3-8,18H,1-2H3
InChIKeyDHBSLKCELUNCKM-UHFFFAOYSA-N
XLogP4.08
TPSA54.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.19
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(4-bromo-3-methoxyanilino)-3-fluorobenzonitrile
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3-bromo-4-(2,4-dibromo-5-methoxyanilino)benzonitrile
CID 103414210
3-bromo-4-(4-fluoro-2-methoxyanilino)benzonitrile
CID 82798283
4-(4-amino-3-propoxyanilino)-3-bromobenzonitrile
CID 107787305
4-(2-amino-4-fluoro-5-methoxyanilino)-3-bromobenzonitrile
CID 107787234
3-bromo-4-[(6-methyl-3-pyridinyl)amino]benzonitrile
CID 82798416
4-(3,4-diaminoanilino)-3-methoxybenzonitrile
CID 106751142
4-(4-aminoanilino)-3-methoxybenzonitrile
CID 104847876
4-N-(2,4-dibromophenyl)-2-methoxybenzene-1,4-diamine
CID 63670354
3-bromo-4-[4-(diethylamino)anilino]benzonitrile
CID 82785653
3-bromo-4-(2,4-dibromoanilino)benzonitrile
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3-bromo-4-(3-ethynylanilino)benzonitrile
CID 82797861

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(3,4-dimethoxyanilino)benzonitrile?
The IUPAC name of 3-bromo-4-(3,4-dimethoxyanilino)benzonitrile (CID 82796843) is 3-bromo-4-(3,4-dimethoxyanilino)benzonitrile.
What is the SMILES notation for 3-bromo-4-(3,4-dimethoxyanilino)benzonitrile?
The canonical SMILES for 3-bromo-4-(3,4-dimethoxyanilino)benzonitrile is COc1ccc(Nc2ccc(C#N)cc2Br)cc1OC.
What is the InChIKey of 3-bromo-4-(3,4-dimethoxyanilino)benzonitrile?
The InChIKey is DHBSLKCELUNCKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrN2O2/c1-19-14-6-4-11(8-15(14)20-2)18-13-5-3-10(9-17)7-12(13)16/h3-8,18H,1-2H3.
What are the key properties of 3-bromo-4-(3,4-dimethoxyanilino)benzonitrile?
3-bromo-4-(3,4-dimethoxyanilino)benzonitrile has a molecular weight of 333.19 g/mol, XLogP of 4.08, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(3,4-dimethoxyanilino)benzonitrile is sourced from PubChem (CID 82796843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).