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

C14H18N2O — CID 43133165

IUPAC2-[[4-(hydroxymethyl)piperidin-1-yl]methyl]benzonitrile
SMILESN#Cc1ccccc1CN1CCC(CO)CC1
InChIInChI=1S/C14H18N2O/c15-9-13-3-1-2-4-14(13)10-16-7-5-12(11-17)6-8-16/h1-4,12,17H,5-8,10-11H2
InChIKeyOFLDCRKQUJKJHM-UHFFFAOYSA-N
MW230.31 g/mol
LogP1.76
Rot. Bonds3

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

2-[[4-(hydroxymethyl)piperidin-1-yl]methyl]benzonitrile (PubChem CID 43133165) has the molecular formula C14H18N2O and a molecular weight of 230.31 g/mol. Its IUPAC name is 2-[[4-(hydroxymethyl)piperidin-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name2-[[4-(hydroxymethyl)piperidin-1-yl]methyl]benzonitrile
PubChem CID43133165
Molecular FormulaC14H18N2O
Molecular Weight230.31 g/mol
Exact Mass230.14
IUPAC Name2-[[4-(hydroxymethyl)piperidin-1-yl]methyl]benzonitrile
SMILESN#Cc1ccccc1CN1CCC(CO)CC1
InChIInChI=1S/C14H18N2O/c15-9-13-3-1-2-4-14(13)10-16-7-5-12(11-17)6-8-16/h1-4,12,17H,5-8,10-11H2
InChIKeyOFLDCRKQUJKJHM-UHFFFAOYSA-N
XLogP1.76
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 ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(hydroxymethyl)piperidin-1-yl]methyl]benzonitrile?
The IUPAC name of 2-[[4-(hydroxymethyl)piperidin-1-yl]methyl]benzonitrile (CID 43133165) is 2-[[4-(hydroxymethyl)piperidin-1-yl]methyl]benzonitrile.
What is the SMILES notation for 2-[[4-(hydroxymethyl)piperidin-1-yl]methyl]benzonitrile?
The canonical SMILES for 2-[[4-(hydroxymethyl)piperidin-1-yl]methyl]benzonitrile is N#Cc1ccccc1CN1CCC(CO)CC1.
What is the InChIKey of 2-[[4-(hydroxymethyl)piperidin-1-yl]methyl]benzonitrile?
The InChIKey is OFLDCRKQUJKJHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O/c15-9-13-3-1-2-4-14(13)10-16-7-5-12(11-17)6-8-16/h1-4,12,17H,5-8,10-11H2.
What are the key properties of 2-[[4-(hydroxymethyl)piperidin-1-yl]methyl]benzonitrile?
2-[[4-(hydroxymethyl)piperidin-1-yl]methyl]benzonitrile has a molecular weight of 230.31 g/mol, XLogP of 1.76, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(hydroxymethyl)piperidin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 43133165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).