5-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-2-pyrrolidin-1-ylbenzonitrile

C16H20N4O — CID 168660647

IUPAC5-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-2-pyrrolidin-1-ylbenzonitrile
SMILESN#Cc1cc(N2CC(CN)CC2=O)ccc1N1CCCC1
InChIInChI=1S/C16H20N4O/c17-9-12-7-16(21)20(11-12)14-3-4-15(13(8-14)10-18)19-5-1-2-6-19/h3-4,8,12H,1-2,5-7,9,11,17H2
InChIKeyOICRDYSQEFLPBV-UHFFFAOYSA-N
MW284.36 g/mol
LogP1.47
Rot. Bonds3

About 5-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-2-pyrrolidin-1-ylbenzonitrile

5-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-2-pyrrolidin-1-ylbenzonitrile (PubChem CID 168660647) has the molecular formula C16H20N4O and a molecular weight of 284.36 g/mol. Its IUPAC name is 5-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-2-pyrrolidin-1-ylbenzonitrile.

Molecular Properties

Compound Name5-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-2-pyrrolidin-1-ylbenzonitrile
PubChem CID168660647
Molecular FormulaC16H20N4O
Molecular Weight284.36 g/mol
Exact Mass284.16
IUPAC Name5-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-2-pyrrolidin-1-ylbenzonitrile
SMILESN#Cc1cc(N2CC(CN)CC2=O)ccc1N1CCCC1
InChIInChI=1S/C16H20N4O/c17-9-12-7-16(21)20(11-12)14-3-4-15(13(8-14)10-18)19-5-1-2-6-19/h3-4,8,12H,1-2,5-7,9,11,17H2
InChIKeyOICRDYSQEFLPBV-UHFFFAOYSA-N
XLogP1.47
TPSA73.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

5-(4-ethenyl-2-oxopyrrolidin-1-yl)-2-pyrrolidin-1-ylbenzonitrile
CID 168685794
4-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-2-fluorobenzonitrile
CID 168660667
4-(aminomethyl)-1-[4-(azepan-1-yl)phenyl]pyrrolidin-2-one
CID 168660723
2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-4-fluorobenzonitrile
CID 168660605
6-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]naphthalene-2-carboxylic acid
CID 168661200
4-(aminomethyl)-1-(3-ethynylphenyl)pyrrolidin-2-one
CID 168659047
4-(4-cyano-2-oxopyrrolidin-1-yl)benzene-1,2-dicarbonitrile
CID 107794229
4-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-3-nitrobenzonitrile
CID 168660799
5-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-2,3-dihydroisoindol-1-one
CID 168660659
5-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-2-methylbenzoic acid
CID 168659844
4-(4-ethenyl-2-oxopyrrolidin-1-yl)benzene-1,2-dicarbonitrile
CID 168685791
4-(aminomethyl)-1-(3-oxo-1,2-dihydroinden-5-yl)pyrrolidin-2-one
CID 168661104

Frequently Asked Questions

What is the IUPAC name of 5-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-2-pyrrolidin-1-ylbenzonitrile?
The IUPAC name of 5-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-2-pyrrolidin-1-ylbenzonitrile (CID 168660647) is 5-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-2-pyrrolidin-1-ylbenzonitrile.
What is the SMILES notation for 5-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-2-pyrrolidin-1-ylbenzonitrile?
The canonical SMILES for 5-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-2-pyrrolidin-1-ylbenzonitrile is N#Cc1cc(N2CC(CN)CC2=O)ccc1N1CCCC1.
What is the InChIKey of 5-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-2-pyrrolidin-1-ylbenzonitrile?
The InChIKey is OICRDYSQEFLPBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O/c17-9-12-7-16(21)20(11-12)14-3-4-15(13(8-14)10-18)19-5-1-2-6-19/h3-4,8,12H,1-2,5-7,9,11,17H2.
What are the key properties of 5-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-2-pyrrolidin-1-ylbenzonitrile?
5-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-2-pyrrolidin-1-ylbenzonitrile has a molecular weight of 284.36 g/mol, XLogP of 1.47, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-2-pyrrolidin-1-ylbenzonitrile is sourced from PubChem (CID 168660647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).