3-[3-(4,4-dimethylpiperidin-1-yl)-2-hydroxypropoxy]benzonitrile

C17H24N2O2 — CID 62936389

IUPAC3-[3-(4,4-dimethylpiperidin-1-yl)-2-hydroxypropoxy]benzonitrile
SMILESCC1(C)CCN(CC(O)COc2cccc(C#N)c2)CC1
InChIInChI=1S/C17H24N2O2/c1-17(2)6-8-19(9-7-17)12-15(20)13-21-16-5-3-4-14(10-16)11-18/h3-5,10,15,20H,6-9,12-13H2,1-2H3
InChIKeyNTZSTAOIDLQVQH-UHFFFAOYSA-N
MW288.39 g/mol
LogP2.42
Rot. Bonds5

About 3-[3-(4,4-dimethylpiperidin-1-yl)-2-hydroxypropoxy]benzonitrile

3-[3-(4,4-dimethylpiperidin-1-yl)-2-hydroxypropoxy]benzonitrile (PubChem CID 62936389) has the molecular formula C17H24N2O2 and a molecular weight of 288.39 g/mol. Its IUPAC name is 3-[3-(4,4-dimethylpiperidin-1-yl)-2-hydroxypropoxy]benzonitrile.

Molecular Properties

Compound Name3-[3-(4,4-dimethylpiperidin-1-yl)-2-hydroxypropoxy]benzonitrile
PubChem CID62936389
Molecular FormulaC17H24N2O2
Molecular Weight288.39 g/mol
Exact Mass288.18
IUPAC Name3-[3-(4,4-dimethylpiperidin-1-yl)-2-hydroxypropoxy]benzonitrile
SMILESCC1(C)CCN(CC(O)COc2cccc(C#N)c2)CC1
InChIInChI=1S/C17H24N2O2/c1-17(2)6-8-19(9-7-17)12-15(20)13-21-16-5-3-4-14(10-16)11-18/h3-5,10,15,20H,6-9,12-13H2,1-2H3
InChIKeyNTZSTAOIDLQVQH-UHFFFAOYSA-N
XLogP2.42
TPSA56.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(2-hydroxy-3-piperidin-1-ylpropoxy)benzonitrile
CID 43288773
3-(2-hydroxy-3-thiomorpholin-4-ylpropoxy)benzonitrile
CID 43288860
3-[2-hydroxy-3-(4-methyl-1,4-diazepan-1-yl)propoxy]benzonitrile
CID 43288850
3-[2-hydroxy-3-(3-methylpiperidin-1-yl)propoxy]benzonitrile
CID 43288589
3-[2-hydroxy-3-[3-(methoxymethyl)pyrrolidin-1-yl]propoxy]benzonitrile
CID 64598108
3-[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-hydroxypropoxy]benzonitrile
CID 115559886
1-(3-aminophenoxy)-3-(4,4-dimethylazepan-1-yl)propan-2-ol
CID 65283726
3-[(2S)-2-hydroxy-3-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]propoxy]benzonitrile
CID 53464112
3-(2-hydroxy-3-phenoxypropoxy)benzonitrile
CID 109414644
1-[(2R)-2-hydroxy-3-phenoxypropyl]-4-methylpiperidin-4-ol
CID 59079798
3-(2-hydroxypropoxy)benzonitrile
CID 54593211
(2S)-1-[4-[(2S)-2-hydroxy-3-(3-methylphenoxy)propyl]piperazin-1-yl]-3-(3-methylphenoxy)propan-2-ol
CID 1119168

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4,4-dimethylpiperidin-1-yl)-2-hydroxypropoxy]benzonitrile?
The IUPAC name of 3-[3-(4,4-dimethylpiperidin-1-yl)-2-hydroxypropoxy]benzonitrile (CID 62936389) is 3-[3-(4,4-dimethylpiperidin-1-yl)-2-hydroxypropoxy]benzonitrile.
What is the SMILES notation for 3-[3-(4,4-dimethylpiperidin-1-yl)-2-hydroxypropoxy]benzonitrile?
The canonical SMILES for 3-[3-(4,4-dimethylpiperidin-1-yl)-2-hydroxypropoxy]benzonitrile is CC1(C)CCN(CC(O)COc2cccc(C#N)c2)CC1.
What is the InChIKey of 3-[3-(4,4-dimethylpiperidin-1-yl)-2-hydroxypropoxy]benzonitrile?
The InChIKey is NTZSTAOIDLQVQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O2/c1-17(2)6-8-19(9-7-17)12-15(20)13-21-16-5-3-4-14(10-16)11-18/h3-5,10,15,20H,6-9,12-13H2,1-2H3.
What are the key properties of 3-[3-(4,4-dimethylpiperidin-1-yl)-2-hydroxypropoxy]benzonitrile?
3-[3-(4,4-dimethylpiperidin-1-yl)-2-hydroxypropoxy]benzonitrile has a molecular weight of 288.39 g/mol, XLogP of 2.42, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4,4-dimethylpiperidin-1-yl)-2-hydroxypropoxy]benzonitrile is sourced from PubChem (CID 62936389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).