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

C16H21N3 — CID 55136618

IUPAC2-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]benzonitrile
SMILESN#Cc1ccccc1CN1CCC(N2CCCC2)C1
InChIInChI=1S/C16H21N3/c17-11-14-5-1-2-6-15(14)12-18-10-7-16(13-18)19-8-3-4-9-19/h1-2,5-6,16H,3-4,7-10,12-13H2
InChIKeyDOKMYYSDDHNSHF-UHFFFAOYSA-N
MW255.36 g/mol
LogP2.23
Rot. Bonds3

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

2-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]benzonitrile (PubChem CID 55136618) has the molecular formula C16H21N3 and a molecular weight of 255.36 g/mol. Its IUPAC name is 2-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]benzonitrile.

Molecular Properties

Compound Name2-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]benzonitrile
PubChem CID55136618
Molecular FormulaC16H21N3
Molecular Weight255.36 g/mol
Exact Mass255.17
IUPAC Name2-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]benzonitrile
SMILESN#Cc1ccccc1CN1CCC(N2CCCC2)C1
InChIInChI=1S/C16H21N3/c17-11-14-5-1-2-6-15(14)12-18-10-7-16(13-18)19-8-3-4-9-19/h1-2,5-6,16H,3-4,7-10,12-13H2
InChIKeyDOKMYYSDDHNSHF-UHFFFAOYSA-N
XLogP2.23
TPSA30.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.36
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]pyridine-2-carbonitrile
CID 63169618
3-[2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylmethyl)phenyl]prop-2-yn-1-amine
CID 79916751
2-(aziridin-1-ylmethyl)benzonitrile
CID 102051024
2-[[(3R)-3-(hydroxymethyl)piperidin-1-yl]methyl]benzonitrile
CID 86311278
2-(3-piperidin-1-ylpyrrolidin-1-yl)benzonitrile
CID 63512012
(9aS)-2-[(2-chlorophenyl)methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
CID 124738363
2-methoxy-4-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]benzonitrile
CID 106788215
2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylmethyl)phenol
CID 82980243
3-[(3-piperidin-1-ylpyrrolidin-1-yl)methyl]pyridin-2-amine
CID 55157982
5-chloro-2-[[(3S)-3-(4-ethylpiperazin-1-yl)pyrrolidin-1-yl]methyl]benzonitrile
CID 124619037
2-[(3-ethyl-4-methylpiperazin-1-yl)methyl]benzonitrile
CID 63609164
2-[(2-fluorophenyl)methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
CID 49234263

Frequently Asked Questions

What is the IUPAC name of 2-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]benzonitrile?
The IUPAC name of 2-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]benzonitrile (CID 55136618) is 2-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]benzonitrile.
What is the SMILES notation for 2-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]benzonitrile?
The canonical SMILES for 2-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]benzonitrile is N#Cc1ccccc1CN1CCC(N2CCCC2)C1.
What is the InChIKey of 2-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]benzonitrile?
The InChIKey is DOKMYYSDDHNSHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3/c17-11-14-5-1-2-6-15(14)12-18-10-7-16(13-18)19-8-3-4-9-19/h1-2,5-6,16H,3-4,7-10,12-13H2.
What are the key properties of 2-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]benzonitrile?
2-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]benzonitrile has a molecular weight of 255.36 g/mol, XLogP of 2.23, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]benzonitrile is sourced from PubChem (CID 55136618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).