5-bromo-2-[1-(furan-3-yl)ethylamino]benzonitrile

C13H11BrN2O — CID 82703205

IUPAC5-bromo-2-[1-(furan-3-yl)ethylamino]benzonitrile
SMILESCC(Nc1ccc(Br)cc1C#N)c1ccoc1
InChIInChI=1S/C13H11BrN2O/c1-9(10-4-5-17-8-10)16-13-3-2-12(14)6-11(13)7-15/h2-6,8-9,16H,1H3
InChIKeyAUTULJFOAQHKOC-UHFFFAOYSA-N
MW291.15 g/mol
LogP4.09
Rot. Bonds3

About 5-bromo-2-[1-(furan-3-yl)ethylamino]benzonitrile

5-bromo-2-[1-(furan-3-yl)ethylamino]benzonitrile (PubChem CID 82703205) has the molecular formula C13H11BrN2O and a molecular weight of 291.15 g/mol. Its IUPAC name is 5-bromo-2-[1-(furan-3-yl)ethylamino]benzonitrile.

Molecular Properties

Compound Name5-bromo-2-[1-(furan-3-yl)ethylamino]benzonitrile
PubChem CID82703205
Molecular FormulaC13H11BrN2O
Molecular Weight291.15 g/mol
Exact Mass290.01
IUPAC Name5-bromo-2-[1-(furan-3-yl)ethylamino]benzonitrile
SMILESCC(Nc1ccc(Br)cc1C#N)c1ccoc1
InChIInChI=1S/C13H11BrN2O/c1-9(10-4-5-17-8-10)16-13-3-2-12(14)6-11(13)7-15/h2-6,8-9,16H,1H3
InChIKeyAUTULJFOAQHKOC-UHFFFAOYSA-N
XLogP4.09
TPSA48.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.15
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 107707024
2-[1-(3-aminophenyl)ethylamino]-5-bromobenzonitrile
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5-bromo-2-[1-(3,4-dimethoxyphenyl)ethylamino]benzonitrile
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2-[1-(4-bromophenyl)ethylamino]-5-methylbenzonitrile
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5-bromo-2-[1-(2,3-dihydro-1-benzofuran-5-yl)ethylamino]benzonitrile
CID 82693170
4-bromo-2-[1-(4-bromophenyl)ethylamino]benzonitrile
CID 114901598
5-bromo-2-[1-(2-fluorophenyl)ethylamino]benzonitrile
CID 82708478
3-[1-(4-bromo-2-cyanoanilino)ethyl]benzenesulfonamide
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5-bromo-2-(but-3-en-2-ylamino)benzonitrile
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2-(4-bromo-2-cyanoanilino)propanoic acid
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methyl 5-[1-(4-bromo-2-cyanoanilino)ethyl]furan-2-carboxylate
CID 103261890

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[1-(furan-3-yl)ethylamino]benzonitrile?
The IUPAC name of 5-bromo-2-[1-(furan-3-yl)ethylamino]benzonitrile (CID 82703205) is 5-bromo-2-[1-(furan-3-yl)ethylamino]benzonitrile.
What is the SMILES notation for 5-bromo-2-[1-(furan-3-yl)ethylamino]benzonitrile?
The canonical SMILES for 5-bromo-2-[1-(furan-3-yl)ethylamino]benzonitrile is CC(Nc1ccc(Br)cc1C#N)c1ccoc1.
What is the InChIKey of 5-bromo-2-[1-(furan-3-yl)ethylamino]benzonitrile?
The InChIKey is AUTULJFOAQHKOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrN2O/c1-9(10-4-5-17-8-10)16-13-3-2-12(14)6-11(13)7-15/h2-6,8-9,16H,1H3.
What are the key properties of 5-bromo-2-[1-(furan-3-yl)ethylamino]benzonitrile?
5-bromo-2-[1-(furan-3-yl)ethylamino]benzonitrile has a molecular weight of 291.15 g/mol, XLogP of 4.09, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[1-(furan-3-yl)ethylamino]benzonitrile is sourced from PubChem (CID 82703205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).