4-[1-benzyl-4-(1-hydroxyethyl)pyrrolidin-3-yl]benzonitrile

C20H22N2O — CID 66999687

IUPAC4-[1-benzyl-4-(1-hydroxyethyl)pyrrolidin-3-yl]benzonitrile
SMILESCC(O)C1CN(Cc2ccccc2)CC1c1ccc(C#N)cc1
InChIInChI=1S/C20H22N2O/c1-15(23)19-13-22(12-17-5-3-2-4-6-17)14-20(19)18-9-7-16(11-21)8-10-18/h2-10,15,19-20,23H,12-14H2,1H3
InChIKeyJUIZUZSMIIFRRD-UHFFFAOYSA-N
MW306.41 g/mol
LogP3.15
Rot. Bonds4

About 4-[1-benzyl-4-(1-hydroxyethyl)pyrrolidin-3-yl]benzonitrile

4-[1-benzyl-4-(1-hydroxyethyl)pyrrolidin-3-yl]benzonitrile (PubChem CID 66999687) has the molecular formula C20H22N2O and a molecular weight of 306.41 g/mol. Its IUPAC name is 4-[1-benzyl-4-(1-hydroxyethyl)pyrrolidin-3-yl]benzonitrile.

Molecular Properties

Compound Name4-[1-benzyl-4-(1-hydroxyethyl)pyrrolidin-3-yl]benzonitrile
PubChem CID66999687
Molecular FormulaC20H22N2O
Molecular Weight306.41 g/mol
Exact Mass306.17
IUPAC Name4-[1-benzyl-4-(1-hydroxyethyl)pyrrolidin-3-yl]benzonitrile
SMILESCC(O)C1CN(Cc2ccccc2)CC1c1ccc(C#N)cc1
InChIInChI=1S/C20H22N2O/c1-15(23)19-13-22(12-17-5-3-2-4-6-17)14-20(19)18-9-7-16(11-21)8-10-18/h2-10,15,19-20,23H,12-14H2,1H3
InChIKeyJUIZUZSMIIFRRD-UHFFFAOYSA-N
XLogP3.15
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1R)-1-[(3R,4S)-1-benzyl-4-(4-fluorophenyl)pyrrolidin-3-yl]ethanol
CID 67131561
4-[1-benzyl-4-[1-[(5-chloro-2-pyridinyl)oxy]ethyl]pyrrolidin-3-yl]benzonitrile
CID 66999216
1-benzyl-4-(4-cyanophenyl)pyrrolidine-3-carboxylic acid
CID 75217583
(1R)-1-[(3R,4R)-1-benzyl-3-(4-chlorophenyl)piperidin-4-yl]ethanol;(1S)-1-[(3R,4R)-1-benzyl-3-(4-chlorophenyl)piperidin-4-yl]ethanol
CID 162260997
[(3S,4S)-1-benzyl-3-(4-chlorophenyl)piperidin-4-yl]methanediol
CID 59438124
1-benzyl-4-(4-chlorophenyl)pyrrolidine-3-carbonitrile
CID 4991366
1-benzyl-3,4-diphenylpyrrolidine
CID 5136126
4-(1-benzylpiperidin-4-yl)benzonitrile
CID 70029902
1-benzyl-4-phenylpyrrolidin-3-ol
CID 12044053
methyl (3S,4R)-1-[(4-cyanophenyl)methyl]-4-(4-hydroxyphenyl)pyrrolidine-3-carboxylate
CID 127265994
4-[(1-benzylazetidin-3-yl)methoxy]benzonitrile
CID 141369171
4-(1,4-dibenzylpiperazin-2-yl)benzonitrile
CID 77150858

Frequently Asked Questions

What is the IUPAC name of 4-[1-benzyl-4-(1-hydroxyethyl)pyrrolidin-3-yl]benzonitrile?
The IUPAC name of 4-[1-benzyl-4-(1-hydroxyethyl)pyrrolidin-3-yl]benzonitrile (CID 66999687) is 4-[1-benzyl-4-(1-hydroxyethyl)pyrrolidin-3-yl]benzonitrile.
What is the SMILES notation for 4-[1-benzyl-4-(1-hydroxyethyl)pyrrolidin-3-yl]benzonitrile?
The canonical SMILES for 4-[1-benzyl-4-(1-hydroxyethyl)pyrrolidin-3-yl]benzonitrile is CC(O)C1CN(Cc2ccccc2)CC1c1ccc(C#N)cc1.
What is the InChIKey of 4-[1-benzyl-4-(1-hydroxyethyl)pyrrolidin-3-yl]benzonitrile?
The InChIKey is JUIZUZSMIIFRRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O/c1-15(23)19-13-22(12-17-5-3-2-4-6-17)14-20(19)18-9-7-16(11-21)8-10-18/h2-10,15,19-20,23H,12-14H2,1H3.
What are the key properties of 4-[1-benzyl-4-(1-hydroxyethyl)pyrrolidin-3-yl]benzonitrile?
4-[1-benzyl-4-(1-hydroxyethyl)pyrrolidin-3-yl]benzonitrile has a molecular weight of 306.41 g/mol, XLogP of 3.15, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-benzyl-4-(1-hydroxyethyl)pyrrolidin-3-yl]benzonitrile is sourced from PubChem (CID 66999687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).