4-[2-[[benzyl(2-hydroxyethyl)amino]methyl]pyrrol-1-yl]benzonitrile

C21H21N3O — CID 3429748

IUPAC4-[2-[[benzyl(2-hydroxyethyl)amino]methyl]pyrrol-1-yl]benzonitrile
SMILESN#Cc1ccc(-n2cccc2CN(CCO)Cc2ccccc2)cc1
InChIInChI=1S/C21H21N3O/c22-15-18-8-10-20(11-9-18)24-12-4-7-21(24)17-23(13-14-25)16-19-5-2-1-3-6-19/h1-12,25H,13-14,16-17H2
InChIKeyWLLILYAAXOSYMY-UHFFFAOYSA-N
MW331.42 g/mol
LogP3.34
Rot. Bonds7

About 4-[2-[[benzyl(2-hydroxyethyl)amino]methyl]pyrrol-1-yl]benzonitrile

4-[2-[[benzyl(2-hydroxyethyl)amino]methyl]pyrrol-1-yl]benzonitrile (PubChem CID 3429748) has the molecular formula C21H21N3O and a molecular weight of 331.42 g/mol. Its IUPAC name is 4-[2-[[benzyl(2-hydroxyethyl)amino]methyl]pyrrol-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[2-[[benzyl(2-hydroxyethyl)amino]methyl]pyrrol-1-yl]benzonitrile
PubChem CID3429748
Molecular FormulaC21H21N3O
Molecular Weight331.42 g/mol
Exact Mass331.17
IUPAC Name4-[2-[[benzyl(2-hydroxyethyl)amino]methyl]pyrrol-1-yl]benzonitrile
SMILESN#Cc1ccc(-n2cccc2CN(CCO)Cc2ccccc2)cc1
InChIInChI=1S/C21H21N3O/c22-15-18-8-10-20(11-9-18)24-12-4-7-21(24)17-23(13-14-25)16-19-5-2-1-3-6-19/h1-12,25H,13-14,16-17H2
InChIKeyWLLILYAAXOSYMY-UHFFFAOYSA-N
XLogP3.34
TPSA52.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[2-(diethylaminomethyl)pyrrol-1-yl]benzonitrile
CID 3341917
2-[[1-(4-fluorophenyl)pyrrol-2-yl]methyl-(pyridin-3-ylmethyl)amino]ethanol
CID 46981781
2-[benzyl-[(1-methylpyrrol-2-yl)methyl]amino]ethanol
CID 110880251
N-benzyl-2-phenyl-N-[(1-pyridin-3-ylpyrrol-2-yl)methyl]ethanamine
CID 3385173
2-[benzyl-[(3,5-dimethylphenyl)methyl]amino]ethanol
CID 60684939
4-[2-(azepan-1-ylmethyl)pyrrol-1-yl]benzonitrile
CID 4029389
2-[benzyl-[(4-fluorophenyl)methyl]amino]ethanol
CID 14800643
3-[(dibenzylamino)methyl]benzonitrile
CID 39161516
2-[benzyl(1H-imidazol-2-ylmethyl)amino]ethanol
CID 130159418
3-[[2-aminoethyl(benzyl)amino]methyl]benzonitrile
CID 106511326
2-[benzyl-[(4-bromophenyl)methyl]amino]ethanol;hydrochloride
CID 2845478
2-[benzyl(pent-3-ynyl)amino]ethanol
CID 104748242

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[benzyl(2-hydroxyethyl)amino]methyl]pyrrol-1-yl]benzonitrile?
The IUPAC name of 4-[2-[[benzyl(2-hydroxyethyl)amino]methyl]pyrrol-1-yl]benzonitrile (CID 3429748) is 4-[2-[[benzyl(2-hydroxyethyl)amino]methyl]pyrrol-1-yl]benzonitrile.
What is the SMILES notation for 4-[2-[[benzyl(2-hydroxyethyl)amino]methyl]pyrrol-1-yl]benzonitrile?
The canonical SMILES for 4-[2-[[benzyl(2-hydroxyethyl)amino]methyl]pyrrol-1-yl]benzonitrile is N#Cc1ccc(-n2cccc2CN(CCO)Cc2ccccc2)cc1.
What is the InChIKey of 4-[2-[[benzyl(2-hydroxyethyl)amino]methyl]pyrrol-1-yl]benzonitrile?
The InChIKey is WLLILYAAXOSYMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O/c22-15-18-8-10-20(11-9-18)24-12-4-7-21(24)17-23(13-14-25)16-19-5-2-1-3-6-19/h1-12,25H,13-14,16-17H2.
What are the key properties of 4-[2-[[benzyl(2-hydroxyethyl)amino]methyl]pyrrol-1-yl]benzonitrile?
4-[2-[[benzyl(2-hydroxyethyl)amino]methyl]pyrrol-1-yl]benzonitrile has a molecular weight of 331.42 g/mol, XLogP of 3.34, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[benzyl(2-hydroxyethyl)amino]methyl]pyrrol-1-yl]benzonitrile is sourced from PubChem (CID 3429748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).