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

C13H16N2O — CID 102817599

IUPAC3-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]benzonitrile
SMILESCC1CCN(c2cccc(C#N)c2)C1CO
InChIInChI=1S/C13H16N2O/c1-10-5-6-15(13(10)9-16)12-4-2-3-11(7-12)8-14/h2-4,7,10,13,16H,5-6,9H2,1H3
InChIKeyRVQXRZHTRBVSPS-UHFFFAOYSA-N
MW216.28 g/mol
LogP1.77
Rot. Bonds2

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

3-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]benzonitrile (PubChem CID 102817599) has the molecular formula C13H16N2O and a molecular weight of 216.28 g/mol. Its IUPAC name is 3-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]benzonitrile.

Molecular Properties

Compound Name3-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]benzonitrile
PubChem CID102817599
Molecular FormulaC13H16N2O
Molecular Weight216.28 g/mol
Exact Mass216.13
IUPAC Name3-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]benzonitrile
SMILESCC1CCN(c2cccc(C#N)c2)C1CO
InChIInChI=1S/C13H16N2O/c1-10-5-6-15(13(10)9-16)12-4-2-3-11(7-12)8-14/h2-4,7,10,13,16H,5-6,9H2,1H3
InChIKeyRVQXRZHTRBVSPS-UHFFFAOYSA-N
XLogP1.77
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-amino-3-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]benzonitrile
CID 102777517
3-[2-(hydroxymethyl)piperidin-1-yl]benzonitrile
CID 12018198
6-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]pyridine-3-carbonitrile
CID 102780806
2-[2-amino-5-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]phenyl]acetonitrile
CID 102777273
3-[2-(aminomethyl)-4-methylpiperidin-1-yl]benzonitrile
CID 103442333
[1-[4-(hydroxymethyl)-3-methylphenyl]-3-methylpyrrolidin-2-yl]methanol
CID 102782359
2-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-5-methylbenzonitrile
CID 107927925
3-[2-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]ethylsulfonyl]benzonitrile
CID 102780874
[1-(4-amino-3-methylphenyl)-3-methylpyrrolidin-2-yl]methanol
CID 102777435
[1-(4-aminophenyl)-3-methylpyrrolidin-2-yl]methanol
CID 102777231
3-(2,3,5-trimethylpiperidin-1-yl)benzonitrile
CID 102817556
methyl 1-(3-cyanophenyl)pyrrolidine-2-carboxylate
CID 72637225

Frequently Asked Questions

What is the IUPAC name of 3-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]benzonitrile?
The IUPAC name of 3-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]benzonitrile (CID 102817599) is 3-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]benzonitrile.
What is the SMILES notation for 3-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]benzonitrile?
The canonical SMILES for 3-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]benzonitrile is CC1CCN(c2cccc(C#N)c2)C1CO.
What is the InChIKey of 3-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]benzonitrile?
The InChIKey is RVQXRZHTRBVSPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O/c1-10-5-6-15(13(10)9-16)12-4-2-3-11(7-12)8-14/h2-4,7,10,13,16H,5-6,9H2,1H3.
What are the key properties of 3-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]benzonitrile?
3-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]benzonitrile has a molecular weight of 216.28 g/mol, XLogP of 1.77, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]benzonitrile is sourced from PubChem (CID 102817599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).