3-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-phenylpropanenitrile

C14H18N2O — CID 64537868

IUPAC3-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-phenylpropanenitrile
SMILESN#CC(CN1CCCC1CO)c1ccccc1
InChIInChI=1S/C14H18N2O/c15-9-13(12-5-2-1-3-6-12)10-16-8-4-7-14(16)11-17/h1-3,5-6,13-14,17H,4,7-8,10-11H2
InChIKeyCZCKKKBXUMIECI-UHFFFAOYSA-N
MW230.31 g/mol
LogP1.75
Rot. Bonds4

About 3-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-phenylpropanenitrile

3-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-phenylpropanenitrile (PubChem CID 64537868) has the molecular formula C14H18N2O and a molecular weight of 230.31 g/mol. Its IUPAC name is 3-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-phenylpropanenitrile.

Molecular Properties

Compound Name3-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-phenylpropanenitrile
PubChem CID64537868
Molecular FormulaC14H18N2O
Molecular Weight230.31 g/mol
Exact Mass230.14
IUPAC Name3-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-phenylpropanenitrile
SMILESN#CC(CN1CCCC1CO)c1ccccc1
InChIInChI=1S/C14H18N2O/c15-9-13(12-5-2-1-3-6-12)10-16-8-4-7-14(16)11-17/h1-3,5-6,13-14,17H,4,7-8,10-11H2
InChIKeyCZCKKKBXUMIECI-UHFFFAOYSA-N
XLogP1.75
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(2S)-1-[(2R)-2-(benzhydrylamino)-2-phenylethyl]pyrrolidin-2-yl]methanol
CID 11501921
[(2S)-1-[(2R)-2-(dibenzylamino)-2-phenylethyl]pyrrolidin-2-yl]methanol
CID 101393786
ethyl 1-(2-cyano-2-phenylethyl)pyrrolidine-2-carboxylate
CID 64536050
[1-(2-phenylethyl)pyrrolidin-2-yl]methanol
CID 13404761
1-(3-aminophenyl)-2-[2-(hydroxymethyl)pyrrolidin-1-yl]ethanol
CID 62264924
[1-[2-methyl-3-(methylamino)-3-phenylpropyl]piperidin-2-yl]methanol
CID 62617928
3-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-phenylpropanenitrile
CID 104967466
3-[2-(hydroxymethyl)piperidin-1-yl]-1-phenylpropan-1-ol
CID 62612282
methyl 3-[2-(hydroxymethyl)azepan-1-yl]-2-phenylpropanoate
CID 116635216
3-[4-(2-hydroxyethoxy)piperidin-1-yl]-2-phenylpropanenitrile
CID 82696688
3-(3-ethylpiperidin-1-yl)-2-phenylpropanenitrile
CID 64536940
[1-(2,2-diphenylethyl)pyrrolidin-2-yl]methanamine
CID 107292865

Frequently Asked Questions

What is the IUPAC name of 3-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-phenylpropanenitrile?
The IUPAC name of 3-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-phenylpropanenitrile (CID 64537868) is 3-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-phenylpropanenitrile.
What is the SMILES notation for 3-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-phenylpropanenitrile?
The canonical SMILES for 3-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-phenylpropanenitrile is N#CC(CN1CCCC1CO)c1ccccc1.
What is the InChIKey of 3-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-phenylpropanenitrile?
The InChIKey is CZCKKKBXUMIECI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O/c15-9-13(12-5-2-1-3-6-12)10-16-8-4-7-14(16)11-17/h1-3,5-6,13-14,17H,4,7-8,10-11H2.
What are the key properties of 3-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-phenylpropanenitrile?
3-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-phenylpropanenitrile has a molecular weight of 230.31 g/mol, XLogP of 1.75, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-phenylpropanenitrile is sourced from PubChem (CID 64537868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).