2-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-5-methylbenzonitrile

C14H18N2O — CID 107927925

IUPAC2-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-5-methylbenzonitrile
SMILESCc1ccc(N2CCC(C)C2CO)c(C#N)c1
InChIInChI=1S/C14H18N2O/c1-10-3-4-13(12(7-10)8-15)16-6-5-11(2)14(16)9-17/h3-4,7,11,14,17H,5-6,9H2,1-2H3
InChIKeyPCVBDOKQVCMWRL-UHFFFAOYSA-N
MW230.31 g/mol
LogP2.07
Rot. Bonds2

About 2-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-5-methylbenzonitrile

2-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-5-methylbenzonitrile (PubChem CID 107927925) has the molecular formula C14H18N2O and a molecular weight of 230.31 g/mol. Its IUPAC name is 2-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-5-methylbenzonitrile.

Molecular Properties

Compound Name2-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-5-methylbenzonitrile
PubChem CID107927925
Molecular FormulaC14H18N2O
Molecular Weight230.31 g/mol
Exact Mass230.14
IUPAC Name2-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-5-methylbenzonitrile
SMILESCc1ccc(N2CCC(C)C2CO)c(C#N)c1
InChIInChI=1S/C14H18N2O/c1-10-3-4-13(12(7-10)8-15)16-6-5-11(2)14(16)9-17/h3-4,7,11,14,17H,5-6,9H2,1-2H3
InChIKeyPCVBDOKQVCMWRL-UHFFFAOYSA-N
XLogP2.07
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[1-[2-(hydroxymethyl)-4-methylphenyl]-3-methylpyrrolidin-2-yl]methanol
CID 114054518
2-bromo-3-fluoro-4-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]benzonitrile
CID 107534116
3-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]pyridine-4-carbonitrile
CID 102780843
2-(4-hydroxy-3-methylpiperidin-1-yl)-5-methylbenzonitrile
CID 107927910
2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-5-methylbenzonitrile
CID 114016920
4-amino-3-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]benzonitrile
CID 102777517
2-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]-5-methylbenzonitrile
CID 107927682
[1-(4-amino-2-methylphenyl)-3-methylpyrrolidin-2-yl]methanol
CID 102777305
3-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]benzonitrile
CID 102817599
5-methyl-2-[(2S)-2-methylpiperazin-1-yl]benzonitrile
CID 155201479
2-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-6-(trifluoromethyl)pyridine-3-carbonitrile
CID 102780785
methyl 1-(2-cyano-4-methylphenyl)piperidine-2-carboxylate
CID 107927702

Frequently Asked Questions

What is the IUPAC name of 2-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-5-methylbenzonitrile?
The IUPAC name of 2-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-5-methylbenzonitrile (CID 107927925) is 2-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-5-methylbenzonitrile.
What is the SMILES notation for 2-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-5-methylbenzonitrile?
The canonical SMILES for 2-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-5-methylbenzonitrile is Cc1ccc(N2CCC(C)C2CO)c(C#N)c1.
What is the InChIKey of 2-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-5-methylbenzonitrile?
The InChIKey is PCVBDOKQVCMWRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O/c1-10-3-4-13(12(7-10)8-15)16-6-5-11(2)14(16)9-17/h3-4,7,11,14,17H,5-6,9H2,1-2H3.
What are the key properties of 2-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-5-methylbenzonitrile?
2-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-5-methylbenzonitrile has a molecular weight of 230.31 g/mol, XLogP of 2.07, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-5-methylbenzonitrile is sourced from PubChem (CID 107927925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).