4-[1-(5-bromofuran-2-yl)ethylamino]benzonitrile

C13H11BrN2O — CID 104652084

IUPAC4-[1-(5-bromofuran-2-yl)ethylamino]benzonitrile
SMILESCC(Nc1ccc(C#N)cc1)c1ccc(Br)o1
InChIInChI=1S/C13H11BrN2O/c1-9(12-6-7-13(14)17-12)16-11-4-2-10(8-15)3-5-11/h2-7,9,16H,1H3
InChIKeyZJCAZWLMMFSHJV-UHFFFAOYSA-N
MW291.15 g/mol
LogP4.09
Rot. Bonds3

About 4-[1-(5-bromofuran-2-yl)ethylamino]benzonitrile

4-[1-(5-bromofuran-2-yl)ethylamino]benzonitrile (PubChem CID 104652084) has the molecular formula C13H11BrN2O and a molecular weight of 291.15 g/mol. Its IUPAC name is 4-[1-(5-bromofuran-2-yl)ethylamino]benzonitrile.

Molecular Properties

Compound Name4-[1-(5-bromofuran-2-yl)ethylamino]benzonitrile
PubChem CID104652084
Molecular FormulaC13H11BrN2O
Molecular Weight291.15 g/mol
Exact Mass290.01
IUPAC Name4-[1-(5-bromofuran-2-yl)ethylamino]benzonitrile
SMILESCC(Nc1ccc(C#N)cc1)c1ccc(Br)o1
InChIInChI=1S/C13H11BrN2O/c1-9(12-6-7-13(14)17-12)16-11-4-2-10(8-15)3-5-11/h2-7,9,16H,1H3
InChIKeyZJCAZWLMMFSHJV-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

N-[1-(5-bromofuran-2-yl)ethyl]-4-chloroaniline
CID 104652071
4-[1-(5-bromofuran-2-yl)ethylamino]phenol
CID 104652665
N-[1-(5-bromofuran-2-yl)ethyl]-4-ethylaniline
CID 113437452
4-[1-(4-cyanoanilino)ethyl]benzonitrile
CID 43195294
N-[1-(5-bromofuran-2-yl)ethyl]-4-[(dimethylamino)methyl]aniline
CID 104652692
2-[4-[1-(5-bromofuran-2-yl)ethylamino]phenoxy]acetamide
CID 104652472
N-[1-(5-bromofuran-2-yl)ethyl]-3-chloro-4-methylaniline
CID 104651996
N-[1-(5-bromofuran-2-yl)ethyl]-3-fluoro-5-methylaniline
CID 104653096
2-[3-[1-(5-bromofuran-2-yl)ethylamino]phenoxy]acetonitrile
CID 104652526
N-[1-(5-bromofuran-2-yl)ethyl]-4-(1,2,4-triazol-1-yl)aniline
CID 104652755
4-[1-(4-aminophenyl)ethylamino]benzonitrile
CID 60869452
N-[1-(5-bromofuran-2-yl)ethyl]-3-fluoro-4-methoxyaniline
CID 104652255

Frequently Asked Questions

What is the IUPAC name of 4-[1-(5-bromofuran-2-yl)ethylamino]benzonitrile?
The IUPAC name of 4-[1-(5-bromofuran-2-yl)ethylamino]benzonitrile (CID 104652084) is 4-[1-(5-bromofuran-2-yl)ethylamino]benzonitrile.
What is the SMILES notation for 4-[1-(5-bromofuran-2-yl)ethylamino]benzonitrile?
The canonical SMILES for 4-[1-(5-bromofuran-2-yl)ethylamino]benzonitrile is CC(Nc1ccc(C#N)cc1)c1ccc(Br)o1.
What is the InChIKey of 4-[1-(5-bromofuran-2-yl)ethylamino]benzonitrile?
The InChIKey is ZJCAZWLMMFSHJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrN2O/c1-9(12-6-7-13(14)17-12)16-11-4-2-10(8-15)3-5-11/h2-7,9,16H,1H3.
What are the key properties of 4-[1-(5-bromofuran-2-yl)ethylamino]benzonitrile?
4-[1-(5-bromofuran-2-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 4-[1-(5-bromofuran-2-yl)ethylamino]benzonitrile is sourced from PubChem (CID 104652084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).