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

C16H22N2O2 — CID 63971727

IUPAC4-[1-hydroxy-2-[4-(methoxymethyl)piperidin-1-yl]ethyl]benzonitrile
SMILESCOCC1CCN(CC(O)c2ccc(C#N)cc2)CC1
InChIInChI=1S/C16H22N2O2/c1-20-12-14-6-8-18(9-7-14)11-16(19)15-4-2-13(10-17)3-5-15/h2-5,14,16,19H,6-9,11-12H2,1H3
InChIKeyIHPQSBLBLQIWIR-UHFFFAOYSA-N
MW274.36 g/mol
LogP1.95
Rot. Bonds5

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

4-[1-hydroxy-2-[4-(methoxymethyl)piperidin-1-yl]ethyl]benzonitrile (PubChem CID 63971727) has the molecular formula C16H22N2O2 and a molecular weight of 274.36 g/mol. Its IUPAC name is 4-[1-hydroxy-2-[4-(methoxymethyl)piperidin-1-yl]ethyl]benzonitrile.

Molecular Properties

Compound Name4-[1-hydroxy-2-[4-(methoxymethyl)piperidin-1-yl]ethyl]benzonitrile
PubChem CID63971727
Molecular FormulaC16H22N2O2
Molecular Weight274.36 g/mol
Exact Mass274.17
IUPAC Name4-[1-hydroxy-2-[4-(methoxymethyl)piperidin-1-yl]ethyl]benzonitrile
SMILESCOCC1CCN(CC(O)c2ccc(C#N)cc2)CC1
InChIInChI=1S/C16H22N2O2/c1-20-12-14-6-8-18(9-7-14)11-16(19)15-4-2-13(10-17)3-5-15/h2-5,14,16,19H,6-9,11-12H2,1H3
InChIKeyIHPQSBLBLQIWIR-UHFFFAOYSA-N
XLogP1.95
TPSA56.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[1-hydroxy-2-[3-(methoxymethyl)pyrrolidin-1-yl]ethyl]benzonitrile
CID 64599116
1-(4-chlorophenyl)-2-[4-(methoxymethyl)piperidin-1-yl]ethanol
CID 111118369
1-(3,5-dimethylphenyl)-2-[4-(methoxymethyl)piperidin-1-yl]ethanol
CID 79037989
4-amino-5-[[1-[2-(4-cyanophenyl)-2-hydroxyethyl]piperidin-4-yl]methyl]-2-methoxybenzamide
CID 174744721
4-(1-hydroxy-2-morpholin-4-ylethyl)benzonitrile
CID 43288546
4-[2-[3-(diethylamino)pyrrolidin-1-yl]-1-hydroxyethyl]benzonitrile
CID 63169961
4-[1-hydroxy-2-[3-(hydroxymethyl)piperidin-1-yl]ethyl]benzonitrile
CID 43590204
4-[1-hydroxy-2-(3-pyrrolidin-1-ylpyrrolidin-1-yl)ethyl]benzonitrile
CID 63169530
1-(4-aminophenyl)-2-[3-(methoxymethyl)piperidin-1-yl]ethanol
CID 106586078
2-[1-(2-hydroxy-2-phenylethyl)piperidin-4-yl]acetonitrile
CID 145394980
ethyl 2-[1-[(2R)-2-(4-cyanophenyl)-2-hydroxyethyl]piperidin-3-yl]acetate
CID 66955120
1-(4-ethoxyphenyl)-2-[4-(methoxymethyl)piperidin-1-yl]ethanamine
CID 63973650

Frequently Asked Questions

What is the IUPAC name of 4-[1-hydroxy-2-[4-(methoxymethyl)piperidin-1-yl]ethyl]benzonitrile?
The IUPAC name of 4-[1-hydroxy-2-[4-(methoxymethyl)piperidin-1-yl]ethyl]benzonitrile (CID 63971727) is 4-[1-hydroxy-2-[4-(methoxymethyl)piperidin-1-yl]ethyl]benzonitrile.
What is the SMILES notation for 4-[1-hydroxy-2-[4-(methoxymethyl)piperidin-1-yl]ethyl]benzonitrile?
The canonical SMILES for 4-[1-hydroxy-2-[4-(methoxymethyl)piperidin-1-yl]ethyl]benzonitrile is COCC1CCN(CC(O)c2ccc(C#N)cc2)CC1.
What is the InChIKey of 4-[1-hydroxy-2-[4-(methoxymethyl)piperidin-1-yl]ethyl]benzonitrile?
The InChIKey is IHPQSBLBLQIWIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O2/c1-20-12-14-6-8-18(9-7-14)11-16(19)15-4-2-13(10-17)3-5-15/h2-5,14,16,19H,6-9,11-12H2,1H3.
What are the key properties of 4-[1-hydroxy-2-[4-(methoxymethyl)piperidin-1-yl]ethyl]benzonitrile?
4-[1-hydroxy-2-[4-(methoxymethyl)piperidin-1-yl]ethyl]benzonitrile has a molecular weight of 274.36 g/mol, XLogP of 1.95, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-hydroxy-2-[4-(methoxymethyl)piperidin-1-yl]ethyl]benzonitrile is sourced from PubChem (CID 63971727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).