4-[[(2R)-2-(hydroxymethyl)piperidin-1-yl]methyl]benzonitrile

C14H18N2O — CID 86319149

IUPAC4-[[(2R)-2-(hydroxymethyl)piperidin-1-yl]methyl]benzonitrile
SMILESN#Cc1ccc(CN2CCCC[C@@H]2CO)cc1
InChIInChI=1S/C14H18N2O/c15-9-12-4-6-13(7-5-12)10-16-8-2-1-3-14(16)11-17/h4-7,14,17H,1-3,8,10-11H2/t14-/m1/s1
InChIKeySOHDKKWGVWTHRS-CQSZACIVSA-N
MW230.31 g/mol
LogP1.91
Rot. Bonds3

About 4-[[(2R)-2-(hydroxymethyl)piperidin-1-yl]methyl]benzonitrile

4-[[(2R)-2-(hydroxymethyl)piperidin-1-yl]methyl]benzonitrile (PubChem CID 86319149) has the molecular formula C14H18N2O and a molecular weight of 230.31 g/mol. Its IUPAC name is 4-[[(2R)-2-(hydroxymethyl)piperidin-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[(2R)-2-(hydroxymethyl)piperidin-1-yl]methyl]benzonitrile
PubChem CID86319149
Molecular FormulaC14H18N2O
Molecular Weight230.31 g/mol
Exact Mass230.14
IUPAC Name4-[[(2R)-2-(hydroxymethyl)piperidin-1-yl]methyl]benzonitrile
SMILESN#Cc1ccc(CN2CCCC[C@@H]2CO)cc1
InChIInChI=1S/C14H18N2O/c15-9-12-4-6-13(7-5-12)10-16-8-2-1-3-14(16)11-17/h4-7,14,17H,1-3,8,10-11H2/t14-/m1/s1
InChIKeySOHDKKWGVWTHRS-CQSZACIVSA-N
XLogP1.91
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[[(2R)-2-(hydroxymethyl)piperidin-1-yl]methyl]benzonitrile?
The IUPAC name of 4-[[(2R)-2-(hydroxymethyl)piperidin-1-yl]methyl]benzonitrile (CID 86319149) is 4-[[(2R)-2-(hydroxymethyl)piperidin-1-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[(2R)-2-(hydroxymethyl)piperidin-1-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[(2R)-2-(hydroxymethyl)piperidin-1-yl]methyl]benzonitrile is N#Cc1ccc(CN2CCCC[C@@H]2CO)cc1.
What is the InChIKey of 4-[[(2R)-2-(hydroxymethyl)piperidin-1-yl]methyl]benzonitrile?
The InChIKey is SOHDKKWGVWTHRS-CQSZACIVSA-N. The full InChI is InChI=1S/C14H18N2O/c15-9-12-4-6-13(7-5-12)10-16-8-2-1-3-14(16)11-17/h4-7,14,17H,1-3,8,10-11H2/t14-/m1/s1.
What are the key properties of 4-[[(2R)-2-(hydroxymethyl)piperidin-1-yl]methyl]benzonitrile?
4-[[(2R)-2-(hydroxymethyl)piperidin-1-yl]methyl]benzonitrile has a molecular weight of 230.31 g/mol, XLogP of 1.91, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2R)-2-(hydroxymethyl)piperidin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 86319149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).