2-(3-piperidin-1-ylpyrrolidin-1-yl)benzonitrile

C16H21N3 — CID 63512012

IUPAC2-(3-piperidin-1-ylpyrrolidin-1-yl)benzonitrile
SMILESN#Cc1ccccc1N1CCC(N2CCCCC2)C1
InChIInChI=1S/C16H21N3/c17-12-14-6-2-3-7-16(14)19-11-8-15(13-19)18-9-4-1-5-10-18/h2-3,6-7,15H,1,4-5,8-11,13H2
InChIKeyPBUKKOOFUJYVJD-UHFFFAOYSA-N
MW255.36 g/mol
LogP2.62
Rot. Bonds2

About 2-(3-piperidin-1-ylpyrrolidin-1-yl)benzonitrile

2-(3-piperidin-1-ylpyrrolidin-1-yl)benzonitrile (PubChem CID 63512012) has the molecular formula C16H21N3 and a molecular weight of 255.36 g/mol. Its IUPAC name is 2-(3-piperidin-1-ylpyrrolidin-1-yl)benzonitrile.

Molecular Properties

Compound Name2-(3-piperidin-1-ylpyrrolidin-1-yl)benzonitrile
PubChem CID63512012
Molecular FormulaC16H21N3
Molecular Weight255.36 g/mol
Exact Mass255.17
IUPAC Name2-(3-piperidin-1-ylpyrrolidin-1-yl)benzonitrile
SMILESN#Cc1ccccc1N1CCC(N2CCCCC2)C1
InChIInChI=1S/C16H21N3/c17-12-14-6-2-3-7-16(14)19-11-8-15(13-19)18-9-4-1-5-10-18/h2-3,6-7,15H,1,4-5,8-11,13H2
InChIKeyPBUKKOOFUJYVJD-UHFFFAOYSA-N
XLogP2.62
TPSA30.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.36
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[3-(4-aminopiperidin-1-yl)pyrrolidin-1-yl]benzonitrile
CID 80553149
2-amino-3-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)benzonitrile
CID 104716921
2-[(3R)-3-aminopyrrolidin-1-yl]benzonitrile
CID 94340791
[2-(3-piperidin-1-ylpyrrolidin-1-yl)phenyl]methanamine
CID 63171878
2-[(3S)-3-hydroxypyrrolidin-1-yl]benzonitrile
CID 55252376
1-[1-(2-cyanophenyl)piperidin-4-yl]azetidine-3-carboxamide
CID 22132350
4-bromo-2-(4-piperidin-1-ylpiperidin-1-yl)benzonitrile
CID 112694656
1-[2-(chloromethyl)phenyl]-3-pyrrolidin-1-ylpyrrolidine
CID 55160329
2-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]benzonitrile
CID 55136618
2-methyl-3-(3-piperidin-1-ylpyrrolidin-1-yl)aniline
CID 55159356
1-[2-(3-pyrrolidin-1-ylpyrrolidin-1-yl)phenyl]ethanol
CID 63170127
5-fluoro-2-(4-piperidin-1-ylpiperidin-1-yl)benzonitrile
CID 63668522

Frequently Asked Questions

What is the IUPAC name of 2-(3-piperidin-1-ylpyrrolidin-1-yl)benzonitrile?
The IUPAC name of 2-(3-piperidin-1-ylpyrrolidin-1-yl)benzonitrile (CID 63512012) is 2-(3-piperidin-1-ylpyrrolidin-1-yl)benzonitrile.
What is the SMILES notation for 2-(3-piperidin-1-ylpyrrolidin-1-yl)benzonitrile?
The canonical SMILES for 2-(3-piperidin-1-ylpyrrolidin-1-yl)benzonitrile is N#Cc1ccccc1N1CCC(N2CCCCC2)C1.
What is the InChIKey of 2-(3-piperidin-1-ylpyrrolidin-1-yl)benzonitrile?
The InChIKey is PBUKKOOFUJYVJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3/c17-12-14-6-2-3-7-16(14)19-11-8-15(13-19)18-9-4-1-5-10-18/h2-3,6-7,15H,1,4-5,8-11,13H2.
What are the key properties of 2-(3-piperidin-1-ylpyrrolidin-1-yl)benzonitrile?
2-(3-piperidin-1-ylpyrrolidin-1-yl)benzonitrile has a molecular weight of 255.36 g/mol, XLogP of 2.62, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-piperidin-1-ylpyrrolidin-1-yl)benzonitrile is sourced from PubChem (CID 63512012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).