4-[2-(diethylaminomethyl)pyrrol-1-yl]benzonitrile

C16H19N3 — CID 3341917

IUPAC4-[2-(diethylaminomethyl)pyrrol-1-yl]benzonitrile
SMILESCCN(CC)Cc1cccn1-c1ccc(C#N)cc1
InChIInChI=1S/C16H19N3/c1-3-18(4-2)13-16-6-5-11-19(16)15-9-7-14(12-17)8-10-15/h5-11H,3-4,13H2,1-2H3
InChIKeyHPNKBRTWLSBJAF-UHFFFAOYSA-N
MW253.35 g/mol
LogP3.19
Rot. Bonds5

About 4-[2-(diethylaminomethyl)pyrrol-1-yl]benzonitrile

4-[2-(diethylaminomethyl)pyrrol-1-yl]benzonitrile (PubChem CID 3341917) has the molecular formula C16H19N3 and a molecular weight of 253.35 g/mol. Its IUPAC name is 4-[2-(diethylaminomethyl)pyrrol-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[2-(diethylaminomethyl)pyrrol-1-yl]benzonitrile
PubChem CID3341917
Molecular FormulaC16H19N3
Molecular Weight253.35 g/mol
Exact Mass253.16
IUPAC Name4-[2-(diethylaminomethyl)pyrrol-1-yl]benzonitrile
SMILESCCN(CC)Cc1cccn1-c1ccc(C#N)cc1
InChIInChI=1S/C16H19N3/c1-3-18(4-2)13-16-6-5-11-19(16)15-9-7-14(12-17)8-10-15/h5-11H,3-4,13H2,1-2H3
InChIKeyHPNKBRTWLSBJAF-UHFFFAOYSA-N
XLogP3.19
TPSA31.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.35
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[2-[[benzyl(2-hydroxyethyl)amino]methyl]pyrrol-1-yl]benzonitrile
CID 3429748
4-[2-(azepan-1-ylmethyl)pyrrol-1-yl]benzonitrile
CID 4029389
4-[4-[2-(diethylamino)acetyl]piperazin-1-yl]benzonitrile
CID 133287871
4-(4,5-dimethyltriazol-2-yl)benzonitrile
CID 171625810
2-[(4-cyanophenyl)methyl-ethylamino]-N,N-dimethylacetamide
CID 60968945
4-(4-cyano-N-ethylanilino)benzonitrile
CID 102137566
4-[[ethyl(methyl)amino]methyl]benzonitrile
CID 43247494
3-(diethylaminomethyl)-2,2-dimethyl-4-(2-oxo-1-pyridinyl)chromene-6-carbonitrile
CID 15228746
4-[[cyclopropylmethyl(ethyl)amino]methyl]benzonitrile
CID 63957000
1-(4-methylphenyl)pyrrole-2-carbonitrile
CID 2797715
azane;benzene-1,4-dicarbonitrile
CID 174336566
3-[2-(diethylamino)ethoxy]benzonitrile
CID 22683313

Frequently Asked Questions

What is the IUPAC name of 4-[2-(diethylaminomethyl)pyrrol-1-yl]benzonitrile?
The IUPAC name of 4-[2-(diethylaminomethyl)pyrrol-1-yl]benzonitrile (CID 3341917) is 4-[2-(diethylaminomethyl)pyrrol-1-yl]benzonitrile.
What is the SMILES notation for 4-[2-(diethylaminomethyl)pyrrol-1-yl]benzonitrile?
The canonical SMILES for 4-[2-(diethylaminomethyl)pyrrol-1-yl]benzonitrile is CCN(CC)Cc1cccn1-c1ccc(C#N)cc1.
What is the InChIKey of 4-[2-(diethylaminomethyl)pyrrol-1-yl]benzonitrile?
The InChIKey is HPNKBRTWLSBJAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3/c1-3-18(4-2)13-16-6-5-11-19(16)15-9-7-14(12-17)8-10-15/h5-11H,3-4,13H2,1-2H3.
What are the key properties of 4-[2-(diethylaminomethyl)pyrrol-1-yl]benzonitrile?
4-[2-(diethylaminomethyl)pyrrol-1-yl]benzonitrile has a molecular weight of 253.35 g/mol, XLogP of 3.19, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(diethylaminomethyl)pyrrol-1-yl]benzonitrile is sourced from PubChem (CID 3341917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).