3-[[4-hydroxy-2-(hydroxymethyl)-2-methylpyrrolidin-1-yl]methyl]benzonitrile

C14H18N2O2 — CID 126835804

IUPAC3-[[4-hydroxy-2-(hydroxymethyl)-2-methylpyrrolidin-1-yl]methyl]benzonitrile
SMILESCC1(CO)CC(O)CN1Cc1cccc(C#N)c1
InChIInChI=1S/C14H18N2O2/c1-14(10-17)6-13(18)9-16(14)8-12-4-2-3-11(5-12)7-15/h2-5,13,17-18H,6,8-10H2,1H3
InChIKeyDBIUXBKVCSKCHJ-UHFFFAOYSA-N
MW246.31 g/mol
LogP0.88
Rot. Bonds3

About 3-[[4-hydroxy-2-(hydroxymethyl)-2-methylpyrrolidin-1-yl]methyl]benzonitrile

3-[[4-hydroxy-2-(hydroxymethyl)-2-methylpyrrolidin-1-yl]methyl]benzonitrile (PubChem CID 126835804) has the molecular formula C14H18N2O2 and a molecular weight of 246.31 g/mol. Its IUPAC name is 3-[[4-hydroxy-2-(hydroxymethyl)-2-methylpyrrolidin-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[4-hydroxy-2-(hydroxymethyl)-2-methylpyrrolidin-1-yl]methyl]benzonitrile
PubChem CID126835804
Molecular FormulaC14H18N2O2
Molecular Weight246.31 g/mol
Exact Mass246.14
IUPAC Name3-[[4-hydroxy-2-(hydroxymethyl)-2-methylpyrrolidin-1-yl]methyl]benzonitrile
SMILESCC1(CO)CC(O)CN1Cc1cccc(C#N)c1
InChIInChI=1S/C14H18N2O2/c1-14(10-17)6-13(18)9-16(14)8-12-4-2-3-11(5-12)7-15/h2-5,13,17-18H,6,8-10H2,1H3
InChIKeyDBIUXBKVCSKCHJ-UHFFFAOYSA-N
XLogP0.88
TPSA67.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[[4-hydroxy-2-(hydroxymethyl)-2-methylpyrrolidin-1-yl]methyl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]methyl]benzonitrile
CID 129367782
3-[(2,2,6-trimethylmorpholin-4-yl)methyl]benzonitrile
CID 47430318
N-[5-[(3-cyanophenyl)methyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]benzamide
CID 164616696
3-[[(3R)-3-methylpyrrolidin-1-yl]methyl]benzonitrile
CID 58395433
3-[[2-(hydroxymethyl)-5-methylmorpholin-4-yl]methyl]benzonitrile
CID 81203398
3-[(3,3-diethylazetidin-1-yl)methyl]benzonitrile
CID 79687926
3-[[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]methyl]benzonitrile
CID 62526546
3-[(3-hydroxy-3-methylpiperidin-1-yl)methyl]benzonitrile
CID 113343968
3-[(3,3-dimethyl-2,6-dioxopiperazin-1-yl)methyl]benzonitrile
CID 66067693
3-[[5-(hydroxymethyl)pyrazol-1-yl]methyl]benzonitrile
CID 70069908
3-[[2-(methylaminomethyl)pyrrol-1-yl]methyl]benzonitrile
CID 66402324
3-[(2-oxo-3-azabicyclo[3.1.1]heptan-3-yl)methyl]benzonitrile
CID 84690534

Frequently Asked Questions

What is the IUPAC name of 3-[[4-hydroxy-2-(hydroxymethyl)-2-methylpyrrolidin-1-yl]methyl]benzonitrile?
The IUPAC name of 3-[[4-hydroxy-2-(hydroxymethyl)-2-methylpyrrolidin-1-yl]methyl]benzonitrile (CID 126835804) is 3-[[4-hydroxy-2-(hydroxymethyl)-2-methylpyrrolidin-1-yl]methyl]benzonitrile.
What is the SMILES notation for 3-[[4-hydroxy-2-(hydroxymethyl)-2-methylpyrrolidin-1-yl]methyl]benzonitrile?
The canonical SMILES for 3-[[4-hydroxy-2-(hydroxymethyl)-2-methylpyrrolidin-1-yl]methyl]benzonitrile is CC1(CO)CC(O)CN1Cc1cccc(C#N)c1.
What is the InChIKey of 3-[[4-hydroxy-2-(hydroxymethyl)-2-methylpyrrolidin-1-yl]methyl]benzonitrile?
The InChIKey is DBIUXBKVCSKCHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2/c1-14(10-17)6-13(18)9-16(14)8-12-4-2-3-11(5-12)7-15/h2-5,13,17-18H,6,8-10H2,1H3.
What are the key properties of 3-[[4-hydroxy-2-(hydroxymethyl)-2-methylpyrrolidin-1-yl]methyl]benzonitrile?
3-[[4-hydroxy-2-(hydroxymethyl)-2-methylpyrrolidin-1-yl]methyl]benzonitrile has a molecular weight of 246.31 g/mol, XLogP of 0.88, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-hydroxy-2-(hydroxymethyl)-2-methylpyrrolidin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 126835804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).