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

C16H22N2O3 — CID 64598108

IUPAC3-[2-hydroxy-3-[3-(methoxymethyl)pyrrolidin-1-yl]propoxy]benzonitrile
SMILESCOCC1CCN(CC(O)COc2cccc(C#N)c2)C1
InChIInChI=1S/C16H22N2O3/c1-20-11-14-5-6-18(9-14)10-15(19)12-21-16-4-2-3-13(7-16)8-17/h2-4,7,14-15,19H,5-6,9-12H2,1H3
InChIKeyOSQYSURFMXNKOO-UHFFFAOYSA-N
MW290.36 g/mol
LogP1.27
Rot. Bonds7

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

3-[2-hydroxy-3-[3-(methoxymethyl)pyrrolidin-1-yl]propoxy]benzonitrile (PubChem CID 64598108) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is 3-[2-hydroxy-3-[3-(methoxymethyl)pyrrolidin-1-yl]propoxy]benzonitrile.

Molecular Properties

Compound Name3-[2-hydroxy-3-[3-(methoxymethyl)pyrrolidin-1-yl]propoxy]benzonitrile
PubChem CID64598108
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Name3-[2-hydroxy-3-[3-(methoxymethyl)pyrrolidin-1-yl]propoxy]benzonitrile
SMILESCOCC1CCN(CC(O)COc2cccc(C#N)c2)C1
InChIInChI=1S/C16H22N2O3/c1-20-11-14-5-6-18(9-14)10-15(19)12-21-16-4-2-3-13(7-16)8-17/h2-4,7,14-15,19H,5-6,9-12H2,1H3
InChIKeyOSQYSURFMXNKOO-UHFFFAOYSA-N
XLogP1.27
TPSA65.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[2-hydroxy-3-(3-methylpiperidin-1-yl)propoxy]benzonitrile
CID 43288589
3-[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-hydroxypropoxy]benzonitrile
CID 115559886
3-[3-(4,4-dimethylpiperidin-1-yl)-2-hydroxypropoxy]benzonitrile
CID 62936389
3-(2-hydroxy-3-piperidin-1-ylpropoxy)benzonitrile
CID 43288773
3-(2-hydroxy-3-thiomorpholin-4-ylpropoxy)benzonitrile
CID 43288860
3-[(2S)-2-hydroxy-3-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]propoxy]benzonitrile
CID 53464112
3-[2-hydroxy-3-(4-methyl-1,4-diazepan-1-yl)propoxy]benzonitrile
CID 43288850
3-[2-hydroxy-3-[(1-methylpyrrolidin-3-yl)amino]propoxy]benzonitrile
CID 61462137
4-[1-hydroxy-2-[3-(methoxymethyl)pyrrolidin-1-yl]ethyl]benzonitrile
CID 64599116
3-(2-hydroxy-3-phenoxypropoxy)benzonitrile
CID 109414644
1-(3-aminophenoxy)-3-[3-(2-hydroxyethyl)pyrrolidin-1-yl]propan-2-ol
CID 114797133
3-[3-(cyclopentylamino)-2-hydroxypropoxy]benzonitrile
CID 60904310

Frequently Asked Questions

What is the IUPAC name of 3-[2-hydroxy-3-[3-(methoxymethyl)pyrrolidin-1-yl]propoxy]benzonitrile?
The IUPAC name of 3-[2-hydroxy-3-[3-(methoxymethyl)pyrrolidin-1-yl]propoxy]benzonitrile (CID 64598108) is 3-[2-hydroxy-3-[3-(methoxymethyl)pyrrolidin-1-yl]propoxy]benzonitrile.
What is the SMILES notation for 3-[2-hydroxy-3-[3-(methoxymethyl)pyrrolidin-1-yl]propoxy]benzonitrile?
The canonical SMILES for 3-[2-hydroxy-3-[3-(methoxymethyl)pyrrolidin-1-yl]propoxy]benzonitrile is COCC1CCN(CC(O)COc2cccc(C#N)c2)C1.
What is the InChIKey of 3-[2-hydroxy-3-[3-(methoxymethyl)pyrrolidin-1-yl]propoxy]benzonitrile?
The InChIKey is OSQYSURFMXNKOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3/c1-20-11-14-5-6-18(9-14)10-15(19)12-21-16-4-2-3-13(7-16)8-17/h2-4,7,14-15,19H,5-6,9-12H2,1H3.
What are the key properties of 3-[2-hydroxy-3-[3-(methoxymethyl)pyrrolidin-1-yl]propoxy]benzonitrile?
3-[2-hydroxy-3-[3-(methoxymethyl)pyrrolidin-1-yl]propoxy]benzonitrile has a molecular weight of 290.36 g/mol, XLogP of 1.27, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-hydroxy-3-[3-(methoxymethyl)pyrrolidin-1-yl]propoxy]benzonitrile is sourced from PubChem (CID 64598108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).