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

C15H20N2O2 — CID 64599116

IUPAC4-[1-hydroxy-2-[3-(methoxymethyl)pyrrolidin-1-yl]ethyl]benzonitrile
SMILESCOCC1CCN(CC(O)c2ccc(C#N)cc2)C1
InChIInChI=1S/C15H20N2O2/c1-19-11-13-6-7-17(9-13)10-15(18)14-4-2-12(8-16)3-5-14/h2-5,13,15,18H,6-7,9-11H2,1H3
InChIKeyAFAUOHZDGSTBIC-UHFFFAOYSA-N
MW260.34 g/mol
LogP1.56
Rot. Bonds5

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

4-[1-hydroxy-2-[3-(methoxymethyl)pyrrolidin-1-yl]ethyl]benzonitrile (PubChem CID 64599116) has the molecular formula C15H20N2O2 and a molecular weight of 260.34 g/mol. Its IUPAC name is 4-[1-hydroxy-2-[3-(methoxymethyl)pyrrolidin-1-yl]ethyl]benzonitrile.

Molecular Properties

Compound Name4-[1-hydroxy-2-[3-(methoxymethyl)pyrrolidin-1-yl]ethyl]benzonitrile
PubChem CID64599116
Molecular FormulaC15H20N2O2
Molecular Weight260.34 g/mol
Exact Mass260.15
IUPAC Name4-[1-hydroxy-2-[3-(methoxymethyl)pyrrolidin-1-yl]ethyl]benzonitrile
SMILESCOCC1CCN(CC(O)c2ccc(C#N)cc2)C1
InChIInChI=1S/C15H20N2O2/c1-19-11-13-6-7-17(9-13)10-15(18)14-4-2-12(8-16)3-5-14/h2-5,13,15,18H,6-7,9-11H2,1H3
InChIKeyAFAUOHZDGSTBIC-UHFFFAOYSA-N
XLogP1.56
TPSA56.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.34
LogP ≤ 51.56
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-(methoxymethyl)pyrrolidin-1-yl]ethyl]benzonitrile?
The IUPAC name of 4-[1-hydroxy-2-[3-(methoxymethyl)pyrrolidin-1-yl]ethyl]benzonitrile (CID 64599116) is 4-[1-hydroxy-2-[3-(methoxymethyl)pyrrolidin-1-yl]ethyl]benzonitrile.
What is the SMILES notation for 4-[1-hydroxy-2-[3-(methoxymethyl)pyrrolidin-1-yl]ethyl]benzonitrile?
The canonical SMILES for 4-[1-hydroxy-2-[3-(methoxymethyl)pyrrolidin-1-yl]ethyl]benzonitrile is COCC1CCN(CC(O)c2ccc(C#N)cc2)C1.
What is the InChIKey of 4-[1-hydroxy-2-[3-(methoxymethyl)pyrrolidin-1-yl]ethyl]benzonitrile?
The InChIKey is AFAUOHZDGSTBIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O2/c1-19-11-13-6-7-17(9-13)10-15(18)14-4-2-12(8-16)3-5-14/h2-5,13,15,18H,6-7,9-11H2,1H3.
What are the key properties of 4-[1-hydroxy-2-[3-(methoxymethyl)pyrrolidin-1-yl]ethyl]benzonitrile?
4-[1-hydroxy-2-[3-(methoxymethyl)pyrrolidin-1-yl]ethyl]benzonitrile has a molecular weight of 260.34 g/mol, XLogP of 1.56, 5 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-(methoxymethyl)pyrrolidin-1-yl]ethyl]benzonitrile is sourced from PubChem (CID 64599116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).