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

C16H22N2O2 — CID 43288589

IUPAC3-[2-hydroxy-3-(3-methylpiperidin-1-yl)propoxy]benzonitrile
SMILESCC1CCCN(CC(O)COc2cccc(C#N)c2)C1
InChIInChI=1S/C16H22N2O2/c1-13-4-3-7-18(10-13)11-15(19)12-20-16-6-2-5-14(8-16)9-17/h2,5-6,8,13,15,19H,3-4,7,10-12H2,1H3
InChIKeyLOZYQEQRRUROFC-UHFFFAOYSA-N
MW274.36 g/mol
LogP2.03
Rot. Bonds5

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

3-[2-hydroxy-3-(3-methylpiperidin-1-yl)propoxy]benzonitrile (PubChem CID 43288589) has the molecular formula C16H22N2O2 and a molecular weight of 274.36 g/mol. Its IUPAC name is 3-[2-hydroxy-3-(3-methylpiperidin-1-yl)propoxy]benzonitrile.

Molecular Properties

Compound Name3-[2-hydroxy-3-(3-methylpiperidin-1-yl)propoxy]benzonitrile
PubChem CID43288589
Molecular FormulaC16H22N2O2
Molecular Weight274.36 g/mol
Exact Mass274.17
IUPAC Name3-[2-hydroxy-3-(3-methylpiperidin-1-yl)propoxy]benzonitrile
SMILESCC1CCCN(CC(O)COc2cccc(C#N)c2)C1
InChIInChI=1S/C16H22N2O2/c1-13-4-3-7-18(10-13)11-15(19)12-20-16-6-2-5-14(8-16)9-17/h2,5-6,8,13,15,19H,3-4,7,10-12H2,1H3
InChIKeyLOZYQEQRRUROFC-UHFFFAOYSA-N
XLogP2.03
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 ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-1-[(3S)-3-methylpiperidin-1-yl]-3-phenoxypropan-2-ol
CID 7447463
3-(2-hydroxy-3-piperidin-1-ylpropoxy)benzonitrile
CID 43288773
3-[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-hydroxypropoxy]benzonitrile
CID 115559886
3-[2-hydroxy-3-[3-(methoxymethyl)pyrrolidin-1-yl]propoxy]benzonitrile
CID 64598108
3-[2-hydroxy-3-(4-methyl-1,4-diazepan-1-yl)propoxy]benzonitrile
CID 43288850
3-[3-(4,4-dimethylpiperidin-1-yl)-2-hydroxypropoxy]benzonitrile
CID 62936389
(2S)-1-[(3S)-3-methylpiperidin-1-yl]-3-(4-phenylphenoxy)propan-2-ol
CID 51422999
3-(2-hydroxy-3-thiomorpholin-4-ylpropoxy)benzonitrile
CID 43288860
1-(3-aminophenoxy)-3-(3-methylpyrrolidin-1-yl)propan-2-ol
CID 61223978
1-[4-[(2S)-2-hydroxy-3-[(3S)-3-methylpiperidin-1-yl]propoxy]phenyl]ethanone
CID 7125581
4-[2-hydroxy-3-(3-hydroxypiperidin-1-yl)propoxy]benzonitrile
CID 56809850
1-[3-(aminomethyl)phenoxy]-3-(3-methylpyrrolidin-1-yl)propan-2-ol
CID 61221833

Frequently Asked Questions

What is the IUPAC name of 3-[2-hydroxy-3-(3-methylpiperidin-1-yl)propoxy]benzonitrile?
The IUPAC name of 3-[2-hydroxy-3-(3-methylpiperidin-1-yl)propoxy]benzonitrile (CID 43288589) is 3-[2-hydroxy-3-(3-methylpiperidin-1-yl)propoxy]benzonitrile.
What is the SMILES notation for 3-[2-hydroxy-3-(3-methylpiperidin-1-yl)propoxy]benzonitrile?
The canonical SMILES for 3-[2-hydroxy-3-(3-methylpiperidin-1-yl)propoxy]benzonitrile is CC1CCCN(CC(O)COc2cccc(C#N)c2)C1.
What is the InChIKey of 3-[2-hydroxy-3-(3-methylpiperidin-1-yl)propoxy]benzonitrile?
The InChIKey is LOZYQEQRRUROFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O2/c1-13-4-3-7-18(10-13)11-15(19)12-20-16-6-2-5-14(8-16)9-17/h2,5-6,8,13,15,19H,3-4,7,10-12H2,1H3.
What are the key properties of 3-[2-hydroxy-3-(3-methylpiperidin-1-yl)propoxy]benzonitrile?
3-[2-hydroxy-3-(3-methylpiperidin-1-yl)propoxy]benzonitrile has a molecular weight of 274.36 g/mol, XLogP of 2.03, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-hydroxy-3-(3-methylpiperidin-1-yl)propoxy]benzonitrile is sourced from PubChem (CID 43288589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).