3-[2-(hydroxymethyl)piperidin-1-yl]benzonitrile

C13H16N2O — CID 12018198

IUPAC3-[2-(hydroxymethyl)piperidin-1-yl]benzonitrile
SMILESN#Cc1cccc(N2CCCCC2CO)c1
InChIInChI=1S/C13H16N2O/c14-9-11-4-3-6-12(8-11)15-7-2-1-5-13(15)10-16/h3-4,6,8,13,16H,1-2,5,7,10H2
InChIKeyKVSNUTBEGAIIQN-UHFFFAOYSA-N
MW216.28 g/mol
LogP1.91
Rot. Bonds2

About 3-[2-(hydroxymethyl)piperidin-1-yl]benzonitrile

3-[2-(hydroxymethyl)piperidin-1-yl]benzonitrile (PubChem CID 12018198) has the molecular formula C13H16N2O and a molecular weight of 216.28 g/mol. Its IUPAC name is 3-[2-(hydroxymethyl)piperidin-1-yl]benzonitrile.

Molecular Properties

Compound Name3-[2-(hydroxymethyl)piperidin-1-yl]benzonitrile
PubChem CID12018198
Molecular FormulaC13H16N2O
Molecular Weight216.28 g/mol
Exact Mass216.13
IUPAC Name3-[2-(hydroxymethyl)piperidin-1-yl]benzonitrile
SMILESN#Cc1cccc(N2CCCCC2CO)c1
InChIInChI=1S/C13H16N2O/c14-9-11-4-3-6-12(8-11)15-7-2-1-5-13(15)10-16/h3-4,6,8,13,16H,1-2,5,7,10H2
InChIKeyKVSNUTBEGAIIQN-UHFFFAOYSA-N
XLogP1.91
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(2-propylpiperidin-1-yl)benzonitrile
CID 102817123
2-amino-5-[2-(hydroxymethyl)piperidin-1-yl]benzonitrile
CID 68541631
3-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]benzonitrile
CID 102817599
[(2R)-1-(3-fluorophenyl)pyrrolidin-2-yl]methanol
CID 173099689
3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)benzonitrile
CID 102816646
4-[2-(hydroxymethyl)piperidin-1-yl]benzene-1,2-diol
CID 68535089
3-chloro-4-[2-(hydroxymethyl)pyrrolidin-1-yl]benzonitrile
CID 63092296
3-[2-(hydroxymethyl)azepan-1-yl]-4-nitrobenzonitrile
CID 116636869
[(2S)-1-pyridin-3-ylpiperidin-2-yl]methanol
CID 86336410
N-(3-cyanophenyl)-2-[2-(hydroxymethyl)piperidin-1-yl]acetamide
CID 60684715
1-[3-[2-(hydroxymethyl)pyrrolidin-1-yl]phenyl]ethanone
CID 117028425
3-[2-(aminomethyl)-4-methylpiperidin-1-yl]benzonitrile
CID 103442333

Frequently Asked Questions

What is the IUPAC name of 3-[2-(hydroxymethyl)piperidin-1-yl]benzonitrile?
The IUPAC name of 3-[2-(hydroxymethyl)piperidin-1-yl]benzonitrile (CID 12018198) is 3-[2-(hydroxymethyl)piperidin-1-yl]benzonitrile.
What is the SMILES notation for 3-[2-(hydroxymethyl)piperidin-1-yl]benzonitrile?
The canonical SMILES for 3-[2-(hydroxymethyl)piperidin-1-yl]benzonitrile is N#Cc1cccc(N2CCCCC2CO)c1.
What is the InChIKey of 3-[2-(hydroxymethyl)piperidin-1-yl]benzonitrile?
The InChIKey is KVSNUTBEGAIIQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O/c14-9-11-4-3-6-12(8-11)15-7-2-1-5-13(15)10-16/h3-4,6,8,13,16H,1-2,5,7,10H2.
What are the key properties of 3-[2-(hydroxymethyl)piperidin-1-yl]benzonitrile?
3-[2-(hydroxymethyl)piperidin-1-yl]benzonitrile has a molecular weight of 216.28 g/mol, XLogP of 1.91, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(hydroxymethyl)piperidin-1-yl]benzonitrile is sourced from PubChem (CID 12018198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).