4-[1-hydroxy-2-[3-(hydroxymethyl)piperidin-1-yl]ethyl]benzonitrile

C15H20N2O2 — CID 43590204

IUPAC4-[1-hydroxy-2-[3-(hydroxymethyl)piperidin-1-yl]ethyl]benzonitrile
SMILESN#Cc1ccc(C(O)CN2CCCC(CO)C2)cc1
InChIInChI=1S/C15H20N2O2/c16-8-12-3-5-14(6-4-12)15(19)10-17-7-1-2-13(9-17)11-18/h3-6,13,15,18-19H,1-2,7,9-11H2
InChIKeyTYBACBZQDWIEKM-UHFFFAOYSA-N
MW260.34 g/mol
LogP1.30
Rot. Bonds4

About 4-[1-hydroxy-2-[3-(hydroxymethyl)piperidin-1-yl]ethyl]benzonitrile

4-[1-hydroxy-2-[3-(hydroxymethyl)piperidin-1-yl]ethyl]benzonitrile (PubChem CID 43590204) has the molecular formula C15H20N2O2 and a molecular weight of 260.34 g/mol. Its IUPAC name is 4-[1-hydroxy-2-[3-(hydroxymethyl)piperidin-1-yl]ethyl]benzonitrile.

Molecular Properties

Compound Name4-[1-hydroxy-2-[3-(hydroxymethyl)piperidin-1-yl]ethyl]benzonitrile
PubChem CID43590204
Molecular FormulaC15H20N2O2
Molecular Weight260.34 g/mol
Exact Mass260.15
IUPAC Name4-[1-hydroxy-2-[3-(hydroxymethyl)piperidin-1-yl]ethyl]benzonitrile
SMILESN#Cc1ccc(C(O)CN2CCCC(CO)C2)cc1
InChIInChI=1S/C15H20N2O2/c16-8-12-3-5-14(6-4-12)15(19)10-17-7-1-2-13(9-17)11-18/h3-6,13,15,18-19H,1-2,7,9-11H2
InChIKeyTYBACBZQDWIEKM-UHFFFAOYSA-N
XLogP1.30
TPSA67.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.34
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-[1-[(2R)-2-(4-cyanophenyl)-2-hydroxyethyl]piperidin-3-yl]acetate
CID 66955120
4-[1-hydroxy-2-[3-(methoxymethyl)pyrrolidin-1-yl]ethyl]benzonitrile
CID 64599116
4-[[(3R)-3-(hydroxymethyl)piperidin-1-yl]methyl]benzonitrile
CID 86311190
4-[1-hydroxy-2-(3-pyrrolidin-1-ylpyrrolidin-1-yl)ethyl]benzonitrile
CID 63169530
4-[2-[3-(diethylamino)pyrrolidin-1-yl]-1-hydroxyethyl]benzonitrile
CID 63169961
4-[1-hydroxy-2-[4-(methoxymethyl)piperidin-1-yl]ethyl]benzonitrile
CID 63971727
1-(4-aminophenyl)-2-[3-(methoxymethyl)piperidin-1-yl]ethanol
CID 106586078
4-(1-hydroxy-2-morpholin-4-ylethyl)benzonitrile
CID 43288546
4-fluoro-3-[[3-(hydroxymethyl)piperidin-1-yl]methyl]benzonitrile
CID 43403794
N-(4-cyanophenyl)-3-[3-(hydroxymethyl)piperidin-1-yl]propanamide
CID 43421973
4-[2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-1-hydroxyethyl]benzonitrile
CID 62886101
[(3R)-1-[(2S)-2-phenylpropyl]piperidin-3-yl]methanol
CID 129425520

Frequently Asked Questions

What is the IUPAC name of 4-[1-hydroxy-2-[3-(hydroxymethyl)piperidin-1-yl]ethyl]benzonitrile?
The IUPAC name of 4-[1-hydroxy-2-[3-(hydroxymethyl)piperidin-1-yl]ethyl]benzonitrile (CID 43590204) is 4-[1-hydroxy-2-[3-(hydroxymethyl)piperidin-1-yl]ethyl]benzonitrile.
What is the SMILES notation for 4-[1-hydroxy-2-[3-(hydroxymethyl)piperidin-1-yl]ethyl]benzonitrile?
The canonical SMILES for 4-[1-hydroxy-2-[3-(hydroxymethyl)piperidin-1-yl]ethyl]benzonitrile is N#Cc1ccc(C(O)CN2CCCC(CO)C2)cc1.
What is the InChIKey of 4-[1-hydroxy-2-[3-(hydroxymethyl)piperidin-1-yl]ethyl]benzonitrile?
The InChIKey is TYBACBZQDWIEKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O2/c16-8-12-3-5-14(6-4-12)15(19)10-17-7-1-2-13(9-17)11-18/h3-6,13,15,18-19H,1-2,7,9-11H2.
What are the key properties of 4-[1-hydroxy-2-[3-(hydroxymethyl)piperidin-1-yl]ethyl]benzonitrile?
4-[1-hydroxy-2-[3-(hydroxymethyl)piperidin-1-yl]ethyl]benzonitrile has a molecular weight of 260.34 g/mol, XLogP of 1.30, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-hydroxy-2-[3-(hydroxymethyl)piperidin-1-yl]ethyl]benzonitrile is sourced from PubChem (CID 43590204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).