2-[[3-(morpholin-4-ylmethyl)pyrrolidin-1-yl]methyl]benzonitrile

C17H23N3O — CID 71999761

IUPAC2-[[3-(morpholin-4-ylmethyl)pyrrolidin-1-yl]methyl]benzonitrile
SMILESN#Cc1ccccc1CN1CCC(CN2CCOCC2)C1
InChIInChI=1S/C17H23N3O/c18-11-16-3-1-2-4-17(16)14-20-6-5-15(13-20)12-19-7-9-21-10-8-19/h1-4,15H,5-10,12-14H2
InChIKeyOQPIAQSJCRYXOT-UHFFFAOYSA-N
MW285.39 g/mol
LogP1.71
Rot. Bonds4

About 2-[[3-(morpholin-4-ylmethyl)pyrrolidin-1-yl]methyl]benzonitrile

2-[[3-(morpholin-4-ylmethyl)pyrrolidin-1-yl]methyl]benzonitrile (PubChem CID 71999761) has the molecular formula C17H23N3O and a molecular weight of 285.39 g/mol. Its IUPAC name is 2-[[3-(morpholin-4-ylmethyl)pyrrolidin-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name2-[[3-(morpholin-4-ylmethyl)pyrrolidin-1-yl]methyl]benzonitrile
PubChem CID71999761
Molecular FormulaC17H23N3O
Molecular Weight285.39 g/mol
Exact Mass285.18
IUPAC Name2-[[3-(morpholin-4-ylmethyl)pyrrolidin-1-yl]methyl]benzonitrile
SMILESN#Cc1ccccc1CN1CCC(CN2CCOCC2)C1
InChIInChI=1S/C17H23N3O/c18-11-16-3-1-2-4-17(16)14-20-6-5-15(13-20)12-19-7-9-21-10-8-19/h1-4,15H,5-10,12-14H2
InChIKeyOQPIAQSJCRYXOT-UHFFFAOYSA-N
XLogP1.71
TPSA39.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.39
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(morpholin-4-ylmethyl)pyrrolidin-1-yl]methyl]benzonitrile?
The IUPAC name of 2-[[3-(morpholin-4-ylmethyl)pyrrolidin-1-yl]methyl]benzonitrile (CID 71999761) is 2-[[3-(morpholin-4-ylmethyl)pyrrolidin-1-yl]methyl]benzonitrile.
What is the SMILES notation for 2-[[3-(morpholin-4-ylmethyl)pyrrolidin-1-yl]methyl]benzonitrile?
The canonical SMILES for 2-[[3-(morpholin-4-ylmethyl)pyrrolidin-1-yl]methyl]benzonitrile is N#Cc1ccccc1CN1CCC(CN2CCOCC2)C1.
What is the InChIKey of 2-[[3-(morpholin-4-ylmethyl)pyrrolidin-1-yl]methyl]benzonitrile?
The InChIKey is OQPIAQSJCRYXOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O/c18-11-16-3-1-2-4-17(16)14-20-6-5-15(13-20)12-19-7-9-21-10-8-19/h1-4,15H,5-10,12-14H2.
What are the key properties of 2-[[3-(morpholin-4-ylmethyl)pyrrolidin-1-yl]methyl]benzonitrile?
2-[[3-(morpholin-4-ylmethyl)pyrrolidin-1-yl]methyl]benzonitrile has a molecular weight of 285.39 g/mol, XLogP of 1.71, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(morpholin-4-ylmethyl)pyrrolidin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 71999761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).