5-[[2-(ethylaminomethyl)pyrrol-1-yl]methyl]-2-fluorobenzonitrile

C15H16FN3 — CID 107883296

IUPAC5-[[2-(ethylaminomethyl)pyrrol-1-yl]methyl]-2-fluorobenzonitrile
SMILESCCNCc1cccn1Cc1ccc(F)c(C#N)c1
InChIInChI=1S/C15H16FN3/c1-2-18-10-14-4-3-7-19(14)11-12-5-6-15(16)13(8-12)9-17/h3-8,18H,2,10-11H2,1H3
InChIKeyZBRQHJZVAVGZME-UHFFFAOYSA-N
MW257.31 g/mol
LogP2.66
Rot. Bonds5

About 5-[[2-(ethylaminomethyl)pyrrol-1-yl]methyl]-2-fluorobenzonitrile

5-[[2-(ethylaminomethyl)pyrrol-1-yl]methyl]-2-fluorobenzonitrile (PubChem CID 107883296) has the molecular formula C15H16FN3 and a molecular weight of 257.31 g/mol. Its IUPAC name is 5-[[2-(ethylaminomethyl)pyrrol-1-yl]methyl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name5-[[2-(ethylaminomethyl)pyrrol-1-yl]methyl]-2-fluorobenzonitrile
PubChem CID107883296
Molecular FormulaC15H16FN3
Molecular Weight257.31 g/mol
Exact Mass257.13
IUPAC Name5-[[2-(ethylaminomethyl)pyrrol-1-yl]methyl]-2-fluorobenzonitrile
SMILESCCNCc1cccn1Cc1ccc(F)c(C#N)c1
InChIInChI=1S/C15H16FN3/c1-2-18-10-14-4-3-7-19(14)11-12-5-6-15(16)13(8-12)9-17/h3-8,18H,2,10-11H2,1H3
InChIKeyZBRQHJZVAVGZME-UHFFFAOYSA-N
XLogP2.66
TPSA40.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.31
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 5-[[2-(ethylaminomethyl)pyrrol-1-yl]methyl]-2-fluorobenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[[1-[(4-chlorophenyl)methyl]pyrrol-2-yl]methyl]ethanamine
CID 66401762
N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]ethanamine
CID 66403702
N-[[1-[(5-bromo-2-fluorophenyl)methyl]pyrrol-2-yl]methyl]ethanamine
CID 66402923
N-[[1-[(3-bromo-5-fluorophenyl)methyl]pyrrol-2-yl]methyl]ethanamine
CID 79702420
2-fluoro-5-[[2-(hydroxymethyl)imidazol-1-yl]methyl]benzonitrile
CID 114012520
N-[[1-[(3,4-difluorophenyl)methyl]pyrrol-2-yl]methyl]-2-methylpropan-2-amine
CID 82919681
2-fluoro-5-[(3-methyl-2-oxoimidazol-1-yl)methyl]benzonitrile
CID 107882041
3-[[2-(methylaminomethyl)pyrrol-1-yl]methyl]benzonitrile
CID 66402324
2-fluoro-5-[(4-methyl-2,3-dioxopyrazin-1-yl)methyl]benzonitrile
CID 107881999
N-[[1-[(4-fluoro-2-methylphenyl)methyl]pyrrol-2-yl]methyl]ethanamine
CID 114346652
2-fluoro-5-[[3-(methylaminomethyl)pyrrol-1-yl]methyl]benzonitrile
CID 107883313
5-[(2,2-dimethylbutylamino)methyl]-2-fluorobenzonitrile
CID 107880595

Frequently Asked Questions

What is the IUPAC name of 5-[[2-(ethylaminomethyl)pyrrol-1-yl]methyl]-2-fluorobenzonitrile?
The IUPAC name of 5-[[2-(ethylaminomethyl)pyrrol-1-yl]methyl]-2-fluorobenzonitrile (CID 107883296) is 5-[[2-(ethylaminomethyl)pyrrol-1-yl]methyl]-2-fluorobenzonitrile.
What is the SMILES notation for 5-[[2-(ethylaminomethyl)pyrrol-1-yl]methyl]-2-fluorobenzonitrile?
The canonical SMILES for 5-[[2-(ethylaminomethyl)pyrrol-1-yl]methyl]-2-fluorobenzonitrile is CCNCc1cccn1Cc1ccc(F)c(C#N)c1.
What is the InChIKey of 5-[[2-(ethylaminomethyl)pyrrol-1-yl]methyl]-2-fluorobenzonitrile?
The InChIKey is ZBRQHJZVAVGZME-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16FN3/c1-2-18-10-14-4-3-7-19(14)11-12-5-6-15(16)13(8-12)9-17/h3-8,18H,2,10-11H2,1H3.
What are the key properties of 5-[[2-(ethylaminomethyl)pyrrol-1-yl]methyl]-2-fluorobenzonitrile?
5-[[2-(ethylaminomethyl)pyrrol-1-yl]methyl]-2-fluorobenzonitrile has a molecular weight of 257.31 g/mol, XLogP of 2.66, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(ethylaminomethyl)pyrrol-1-yl]methyl]-2-fluorobenzonitrile is sourced from PubChem (CID 107883296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).