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

C13H11BrN2O — CID 102815672

IUPAC3-bromo-5-[2-(furan-2-yl)ethylamino]benzonitrile
SMILESN#Cc1cc(Br)cc(NCCc2ccco2)c1
InChIInChI=1S/C13H11BrN2O/c14-11-6-10(9-15)7-12(8-11)16-4-3-13-2-1-5-17-13/h1-2,5-8,16H,3-4H2
InChIKeyBOLBHPYTRCMURO-UHFFFAOYSA-N
MW291.15 g/mol
LogP3.57
Rot. Bonds4

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

3-bromo-5-[2-(furan-2-yl)ethylamino]benzonitrile (PubChem CID 102815672) has the molecular formula C13H11BrN2O and a molecular weight of 291.15 g/mol. Its IUPAC name is 3-bromo-5-[2-(furan-2-yl)ethylamino]benzonitrile.

Molecular Properties

Compound Name3-bromo-5-[2-(furan-2-yl)ethylamino]benzonitrile
PubChem CID102815672
Molecular FormulaC13H11BrN2O
Molecular Weight291.15 g/mol
Exact Mass290.01
IUPAC Name3-bromo-5-[2-(furan-2-yl)ethylamino]benzonitrile
SMILESN#Cc1cc(Br)cc(NCCc2ccco2)c1
InChIInChI=1S/C13H11BrN2O/c14-11-6-10(9-15)7-12(8-11)16-4-3-13-2-1-5-17-13/h1-2,5-8,16H,3-4H2
InChIKeyBOLBHPYTRCMURO-UHFFFAOYSA-N
XLogP3.57
TPSA48.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.15
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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3-bromo-5-[[3-(hydroxymethyl)phenyl]methylamino]benzonitrile
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3-N-[2-(furan-2-yl)ethyl]benzene-1,3-diamine
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Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-[2-(furan-2-yl)ethylamino]benzonitrile?
The IUPAC name of 3-bromo-5-[2-(furan-2-yl)ethylamino]benzonitrile (CID 102815672) is 3-bromo-5-[2-(furan-2-yl)ethylamino]benzonitrile.
What is the SMILES notation for 3-bromo-5-[2-(furan-2-yl)ethylamino]benzonitrile?
The canonical SMILES for 3-bromo-5-[2-(furan-2-yl)ethylamino]benzonitrile is N#Cc1cc(Br)cc(NCCc2ccco2)c1.
What is the InChIKey of 3-bromo-5-[2-(furan-2-yl)ethylamino]benzonitrile?
The InChIKey is BOLBHPYTRCMURO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrN2O/c14-11-6-10(9-15)7-12(8-11)16-4-3-13-2-1-5-17-13/h1-2,5-8,16H,3-4H2.
What are the key properties of 3-bromo-5-[2-(furan-2-yl)ethylamino]benzonitrile?
3-bromo-5-[2-(furan-2-yl)ethylamino]benzonitrile has a molecular weight of 291.15 g/mol, XLogP of 3.57, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-[2-(furan-2-yl)ethylamino]benzonitrile is sourced from PubChem (CID 102815672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).