3-[3-[2-aminoethyl(methyl)amino]pyrrolidin-1-yl]benzonitrile

C14H20N4 — CID 117004398

IUPAC3-[3-[2-aminoethyl(methyl)amino]pyrrolidin-1-yl]benzonitrile
SMILESCN(CCN)C1CCN(c2cccc(C#N)c2)C1
InChIInChI=1S/C14H20N4/c1-17(8-6-15)14-5-7-18(11-14)13-4-2-3-12(9-13)10-16/h2-4,9,14H,5-8,11,15H2,1H3
InChIKeyTXHTVZNHUWGONP-UHFFFAOYSA-N
MW244.34 g/mol
LogP1.03
Rot. Bonds4

About 3-[3-[2-aminoethyl(methyl)amino]pyrrolidin-1-yl]benzonitrile

3-[3-[2-aminoethyl(methyl)amino]pyrrolidin-1-yl]benzonitrile (PubChem CID 117004398) has the molecular formula C14H20N4 and a molecular weight of 244.34 g/mol. Its IUPAC name is 3-[3-[2-aminoethyl(methyl)amino]pyrrolidin-1-yl]benzonitrile.

Molecular Properties

Compound Name3-[3-[2-aminoethyl(methyl)amino]pyrrolidin-1-yl]benzonitrile
PubChem CID117004398
Molecular FormulaC14H20N4
Molecular Weight244.34 g/mol
Exact Mass244.17
IUPAC Name3-[3-[2-aminoethyl(methyl)amino]pyrrolidin-1-yl]benzonitrile
SMILESCN(CCN)C1CCN(c2cccc(C#N)c2)C1
InChIInChI=1S/C14H20N4/c1-17(8-6-15)14-5-7-18(11-14)13-4-2-3-12(9-13)10-16/h2-4,9,14H,5-8,11,15H2,1H3
InChIKeyTXHTVZNHUWGONP-UHFFFAOYSA-N
XLogP1.03
TPSA56.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.34
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(3-aminopyrrolidin-1-yl)benzonitrile
CID 62068386
3-[3-(aminomethyl)piperazin-1-yl]benzonitrile
CID 117026895
3-(3-methylazetidin-1-yl)benzonitrile
CID 79686637
3-(2-ethylmorpholin-4-yl)benzonitrile
CID 102815399
3-[4-(trifluoromethyl)piperidin-1-yl]benzonitrile
CID 102816688
4-[3-[2-hydroxyethyl(methyl)amino]piperidin-1-yl]benzonitrile
CID 117005027
3-(4-ethylpiperazin-1-yl)benzonitrile
CID 83779762
3-(2-bromomorpholin-4-yl)benzonitrile
CID 174771255
3-[4-[2-(4-methylcyclohexyl)ethyl]piperazin-1-yl]benzonitrile
CID 166832836
N'-[1-(2-bromo-4-methylphenyl)pyrrolidin-3-yl]-N'-methylethane-1,2-diamine
CID 117004393
3-[6,7-dichloro-3-[3-[2-hydroxyethyl(methyl)amino]pyrrolidin-1-yl]quinoxalin-2-yl]benzonitrile
CID 171505436
3-[4-(4-chlorophenyl)piperazin-1-yl]benzonitrile
CID 102815269

Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-aminoethyl(methyl)amino]pyrrolidin-1-yl]benzonitrile?
The IUPAC name of 3-[3-[2-aminoethyl(methyl)amino]pyrrolidin-1-yl]benzonitrile (CID 117004398) is 3-[3-[2-aminoethyl(methyl)amino]pyrrolidin-1-yl]benzonitrile.
What is the SMILES notation for 3-[3-[2-aminoethyl(methyl)amino]pyrrolidin-1-yl]benzonitrile?
The canonical SMILES for 3-[3-[2-aminoethyl(methyl)amino]pyrrolidin-1-yl]benzonitrile is CN(CCN)C1CCN(c2cccc(C#N)c2)C1.
What is the InChIKey of 3-[3-[2-aminoethyl(methyl)amino]pyrrolidin-1-yl]benzonitrile?
The InChIKey is TXHTVZNHUWGONP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4/c1-17(8-6-15)14-5-7-18(11-14)13-4-2-3-12(9-13)10-16/h2-4,9,14H,5-8,11,15H2,1H3.
What are the key properties of 3-[3-[2-aminoethyl(methyl)amino]pyrrolidin-1-yl]benzonitrile?
3-[3-[2-aminoethyl(methyl)amino]pyrrolidin-1-yl]benzonitrile has a molecular weight of 244.34 g/mol, XLogP of 1.03, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[2-aminoethyl(methyl)amino]pyrrolidin-1-yl]benzonitrile is sourced from PubChem (CID 117004398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).