4-[2-hydroxy-3-(3-hydroxypiperidin-1-yl)propoxy]benzonitrile

C15H20N2O3 — CID 56809850

IUPAC4-[2-hydroxy-3-(3-hydroxypiperidin-1-yl)propoxy]benzonitrile
SMILESN#Cc1ccc(OCC(O)CN2CCCC(O)C2)cc1
InChIInChI=1S/C15H20N2O3/c16-8-12-3-5-15(6-4-12)20-11-14(19)10-17-7-1-2-13(18)9-17/h3-6,13-14,18-19H,1-2,7,9-11H2
InChIKeyMJTAYOHHSGPBHU-UHFFFAOYSA-N
MW276.34 g/mol
LogP0.75
Rot. Bonds5

About 4-[2-hydroxy-3-(3-hydroxypiperidin-1-yl)propoxy]benzonitrile

4-[2-hydroxy-3-(3-hydroxypiperidin-1-yl)propoxy]benzonitrile (PubChem CID 56809850) has the molecular formula C15H20N2O3 and a molecular weight of 276.34 g/mol. Its IUPAC name is 4-[2-hydroxy-3-(3-hydroxypiperidin-1-yl)propoxy]benzonitrile.

Molecular Properties

Compound Name4-[2-hydroxy-3-(3-hydroxypiperidin-1-yl)propoxy]benzonitrile
PubChem CID56809850
Molecular FormulaC15H20N2O3
Molecular Weight276.34 g/mol
Exact Mass276.15
IUPAC Name4-[2-hydroxy-3-(3-hydroxypiperidin-1-yl)propoxy]benzonitrile
SMILESN#Cc1ccc(OCC(O)CN2CCCC(O)C2)cc1
InChIInChI=1S/C15H20N2O3/c16-8-12-3-5-15(6-4-12)20-11-14(19)10-17-7-1-2-13(18)9-17/h3-6,13-14,18-19H,1-2,7,9-11H2
InChIKeyMJTAYOHHSGPBHU-UHFFFAOYSA-N
XLogP0.75
TPSA76.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 50.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3R)-1-[(2R)-2-hydroxy-3-(4-methylphenoxy)propyl]piperidin-3-ol
CID 100835791
1-[3-(4-tert-butylphenoxy)-2-hydroxypropyl]piperidin-3-ol
CID 110877607
1-[3-[4-(4-chlorophenyl)phenoxy]-2-hydroxypropyl]piperidin-3-ol
CID 21396143
4-[(2R)-2-hydroxy-3-[(3S)-3-phenylpyrrolidin-1-yl]propoxy]benzonitrile
CID 100851303
4-[(2S)-2-hydroxy-3-[(3R)-3-(5-methyl-1H-pyrazol-3-yl)piperidin-1-yl]propoxy]benzonitrile
CID 97069128
4-[(2R)-2-hydroxy-3-[(3S)-3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propoxy]benzonitrile
CID 95333887
(3S)-1-[3-(4-bromophenoxy)-2-hydroxypropyl]pyrrolidin-3-ol
CID 111123162
4-[(2S)-2-hydroxy-3-[(2S)-2-methylpiperidin-1-yl]propoxy]benzonitrile
CID 92983492
4-(2-hydroxy-3-morpholin-4-ylpropoxy)benzonitrile
CID 3746908
3-[2-hydroxy-3-(3-methylpiperidin-1-yl)propoxy]benzonitrile
CID 43288589
4-[3-(4-ethoxypiperidin-1-yl)-2-hydroxypropoxy]benzonitrile
CID 110901888
4-[2-hydroxy-3-[2-(methoxymethyl)pyrrolidin-1-yl]propoxy]benzonitrile
CID 111750629

Frequently Asked Questions

What is the IUPAC name of 4-[2-hydroxy-3-(3-hydroxypiperidin-1-yl)propoxy]benzonitrile?
The IUPAC name of 4-[2-hydroxy-3-(3-hydroxypiperidin-1-yl)propoxy]benzonitrile (CID 56809850) is 4-[2-hydroxy-3-(3-hydroxypiperidin-1-yl)propoxy]benzonitrile.
What is the SMILES notation for 4-[2-hydroxy-3-(3-hydroxypiperidin-1-yl)propoxy]benzonitrile?
The canonical SMILES for 4-[2-hydroxy-3-(3-hydroxypiperidin-1-yl)propoxy]benzonitrile is N#Cc1ccc(OCC(O)CN2CCCC(O)C2)cc1.
What is the InChIKey of 4-[2-hydroxy-3-(3-hydroxypiperidin-1-yl)propoxy]benzonitrile?
The InChIKey is MJTAYOHHSGPBHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O3/c16-8-12-3-5-15(6-4-12)20-11-14(19)10-17-7-1-2-13(18)9-17/h3-6,13-14,18-19H,1-2,7,9-11H2.
What are the key properties of 4-[2-hydroxy-3-(3-hydroxypiperidin-1-yl)propoxy]benzonitrile?
4-[2-hydroxy-3-(3-hydroxypiperidin-1-yl)propoxy]benzonitrile has a molecular weight of 276.34 g/mol, XLogP of 0.75, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-hydroxy-3-(3-hydroxypiperidin-1-yl)propoxy]benzonitrile is sourced from PubChem (CID 56809850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).