4-[[(3R)-3-(hydroxymethyl)piperidin-1-yl]methyl]benzonitrile

C14H18N2O — CID 86311190

IUPAC4-[[(3R)-3-(hydroxymethyl)piperidin-1-yl]methyl]benzonitrile
SMILESN#Cc1ccc(CN2CCC[C@@H](CO)C2)cc1
InChIInChI=1S/C14H18N2O/c15-8-12-3-5-13(6-4-12)9-16-7-1-2-14(10-16)11-17/h3-6,14,17H,1-2,7,9-11H2/t14-/m1/s1
InChIKeyHZSLDZRQZSKBKA-CQSZACIVSA-N
MW230.31 g/mol
LogP1.76
Rot. Bonds3

About 4-[[(3R)-3-(hydroxymethyl)piperidin-1-yl]methyl]benzonitrile

4-[[(3R)-3-(hydroxymethyl)piperidin-1-yl]methyl]benzonitrile (PubChem CID 86311190) has the molecular formula C14H18N2O and a molecular weight of 230.31 g/mol. Its IUPAC name is 4-[[(3R)-3-(hydroxymethyl)piperidin-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[(3R)-3-(hydroxymethyl)piperidin-1-yl]methyl]benzonitrile
PubChem CID86311190
Molecular FormulaC14H18N2O
Molecular Weight230.31 g/mol
Exact Mass230.14
IUPAC Name4-[[(3R)-3-(hydroxymethyl)piperidin-1-yl]methyl]benzonitrile
SMILESN#Cc1ccc(CN2CCC[C@@H](CO)C2)cc1
InChIInChI=1S/C14H18N2O/c15-8-12-3-5-13(6-4-12)9-16-7-1-2-14(10-16)11-17/h3-6,14,17H,1-2,7,9-11H2/t14-/m1/s1
InChIKeyHZSLDZRQZSKBKA-CQSZACIVSA-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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Related Compounds

4-[[3-(methoxymethyl)piperidin-1-yl]methyl]benzonitrile
CID 113235336
4-[[3-(aminomethyl)piperidin-1-yl]methyl]benzonitrile;hydrochloride
CID 66569597
4-[[(3S)-3-aminopiperidin-1-yl]methyl]benzonitrile
CID 24904949
4-[[3-[(tert-butylamino)methyl]piperidin-1-yl]methyl]benzonitrile
CID 63847968
4-fluoro-3-[[3-(hydroxymethyl)piperidin-1-yl]methyl]benzonitrile
CID 43403794
4-[1-hydroxy-2-[3-(hydroxymethyl)piperidin-1-yl]ethyl]benzonitrile
CID 43590204
[1-[(4-methoxyphenyl)methyl]piperidin-3-yl]methanol
CID 54793850
[(3S)-1-[(4-methoxyphenyl)methyl]piperidin-3-yl]methanol
CID 95165485
4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]benzonitrile
CID 78930300
3-[[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]methyl]benzonitrile
CID 129367782
2-[[(3R)-3-(hydroxymethyl)piperidin-1-yl]methyl]benzonitrile
CID 86311278
4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylmethyl)benzonitrile
CID 25248763

Frequently Asked Questions

What is the IUPAC name of 4-[[(3R)-3-(hydroxymethyl)piperidin-1-yl]methyl]benzonitrile?
The IUPAC name of 4-[[(3R)-3-(hydroxymethyl)piperidin-1-yl]methyl]benzonitrile (CID 86311190) is 4-[[(3R)-3-(hydroxymethyl)piperidin-1-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[(3R)-3-(hydroxymethyl)piperidin-1-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[(3R)-3-(hydroxymethyl)piperidin-1-yl]methyl]benzonitrile is N#Cc1ccc(CN2CCC[C@@H](CO)C2)cc1.
What is the InChIKey of 4-[[(3R)-3-(hydroxymethyl)piperidin-1-yl]methyl]benzonitrile?
The InChIKey is HZSLDZRQZSKBKA-CQSZACIVSA-N. The full InChI is InChI=1S/C14H18N2O/c15-8-12-3-5-13(6-4-12)9-16-7-1-2-14(10-16)11-17/h3-6,14,17H,1-2,7,9-11H2/t14-/m1/s1.
What are the key properties of 4-[[(3R)-3-(hydroxymethyl)piperidin-1-yl]methyl]benzonitrile?
4-[[(3R)-3-(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 4-[[(3R)-3-(hydroxymethyl)piperidin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 86311190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).