4-[1-hydroxy-2-(3-pyrrolidin-1-ylpyrrolidin-1-yl)ethyl]benzonitrile

C17H23N3O — CID 63169530

IUPAC4-[1-hydroxy-2-(3-pyrrolidin-1-ylpyrrolidin-1-yl)ethyl]benzonitrile
SMILESN#Cc1ccc(C(O)CN2CCC(N3CCCC3)C2)cc1
InChIInChI=1S/C17H23N3O/c18-11-14-3-5-15(6-4-14)17(21)13-19-10-7-16(12-19)20-8-1-2-9-20/h3-6,16-17,21H,1-2,7-10,12-13H2
InChIKeyLESMMYYTWMXNRY-UHFFFAOYSA-N
MW285.39 g/mol
LogP1.76
Rot. Bonds4

About 4-[1-hydroxy-2-(3-pyrrolidin-1-ylpyrrolidin-1-yl)ethyl]benzonitrile

4-[1-hydroxy-2-(3-pyrrolidin-1-ylpyrrolidin-1-yl)ethyl]benzonitrile (PubChem CID 63169530) has the molecular formula C17H23N3O and a molecular weight of 285.39 g/mol. Its IUPAC name is 4-[1-hydroxy-2-(3-pyrrolidin-1-ylpyrrolidin-1-yl)ethyl]benzonitrile.

Molecular Properties

Compound Name4-[1-hydroxy-2-(3-pyrrolidin-1-ylpyrrolidin-1-yl)ethyl]benzonitrile
PubChem CID63169530
Molecular FormulaC17H23N3O
Molecular Weight285.39 g/mol
Exact Mass285.18
IUPAC Name4-[1-hydroxy-2-(3-pyrrolidin-1-ylpyrrolidin-1-yl)ethyl]benzonitrile
SMILESN#Cc1ccc(C(O)CN2CCC(N3CCCC3)C2)cc1
InChIInChI=1S/C17H23N3O/c18-11-14-3-5-15(6-4-14)17(21)13-19-10-7-16(12-19)20-8-1-2-9-20/h3-6,16-17,21H,1-2,7-10,12-13H2
InChIKeyLESMMYYTWMXNRY-UHFFFAOYSA-N
XLogP1.76
TPSA50.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.39
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[1-hydroxy-2-(3-pyrrolidin-1-ylpyrrolidin-1-yl)ethyl]benzonitrile?
The IUPAC name of 4-[1-hydroxy-2-(3-pyrrolidin-1-ylpyrrolidin-1-yl)ethyl]benzonitrile (CID 63169530) is 4-[1-hydroxy-2-(3-pyrrolidin-1-ylpyrrolidin-1-yl)ethyl]benzonitrile.
What is the SMILES notation for 4-[1-hydroxy-2-(3-pyrrolidin-1-ylpyrrolidin-1-yl)ethyl]benzonitrile?
The canonical SMILES for 4-[1-hydroxy-2-(3-pyrrolidin-1-ylpyrrolidin-1-yl)ethyl]benzonitrile is N#Cc1ccc(C(O)CN2CCC(N3CCCC3)C2)cc1.
What is the InChIKey of 4-[1-hydroxy-2-(3-pyrrolidin-1-ylpyrrolidin-1-yl)ethyl]benzonitrile?
The InChIKey is LESMMYYTWMXNRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O/c18-11-14-3-5-15(6-4-14)17(21)13-19-10-7-16(12-19)20-8-1-2-9-20/h3-6,16-17,21H,1-2,7-10,12-13H2.
What are the key properties of 4-[1-hydroxy-2-(3-pyrrolidin-1-ylpyrrolidin-1-yl)ethyl]benzonitrile?
4-[1-hydroxy-2-(3-pyrrolidin-1-ylpyrrolidin-1-yl)ethyl]benzonitrile has a molecular weight of 285.39 g/mol, XLogP of 1.76, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-hydroxy-2-(3-pyrrolidin-1-ylpyrrolidin-1-yl)ethyl]benzonitrile is sourced from PubChem (CID 63169530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).