2-amino-3-(3-oxo-3-pyrrolidin-1-ylpropyl)benzonitrile

C14H17N3O — CID 57308825

IUPAC2-amino-3-(3-oxo-3-pyrrolidin-1-ylpropyl)benzonitrile
SMILESN#Cc1cccc(CCC(=O)N2CCCC2)c1N
InChIInChI=1S/C14H17N3O/c15-10-12-5-3-4-11(14(12)16)6-7-13(18)17-8-1-2-9-17/h3-5H,1-2,6-9,16H2
InChIKeyYJZLWEWHAYKXKJ-UHFFFAOYSA-N
MW243.31 g/mol
LogP1.70
Rot. Bonds3

About 2-amino-3-(3-oxo-3-pyrrolidin-1-ylpropyl)benzonitrile

2-amino-3-(3-oxo-3-pyrrolidin-1-ylpropyl)benzonitrile (PubChem CID 57308825) has the molecular formula C14H17N3O and a molecular weight of 243.31 g/mol. Its IUPAC name is 2-amino-3-(3-oxo-3-pyrrolidin-1-ylpropyl)benzonitrile.

Molecular Properties

Compound Name2-amino-3-(3-oxo-3-pyrrolidin-1-ylpropyl)benzonitrile
PubChem CID57308825
Molecular FormulaC14H17N3O
Molecular Weight243.31 g/mol
Exact Mass243.14
IUPAC Name2-amino-3-(3-oxo-3-pyrrolidin-1-ylpropyl)benzonitrile
SMILESN#Cc1cccc(CCC(=O)N2CCCC2)c1N
InChIInChI=1S/C14H17N3O/c15-10-12-5-3-4-11(14(12)16)6-7-13(18)17-8-1-2-9-17/h3-5H,1-2,6-9,16H2
InChIKeyYJZLWEWHAYKXKJ-UHFFFAOYSA-N
XLogP1.70
TPSA70.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.31
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

1-(azepan-1-yl)-3-(1,3-benzodioxol-4-yl)propan-1-one
CID 110856289
3-[4-[3-(2-methylphenyl)propanoyl]-1,4-diazepan-1-yl]-3-oxopropanenitrile
CID 108921809
1-(azepan-1-yl)-3-(1,2,3,4-tetrahydroisoquinolin-5-yl)propan-1-one
CID 115105051
3-(2-aminophenyl)-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperidin-1-yl]propan-1-one
CID 120609365
2-amino-3-[(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)amino]benzonitrile
CID 104717053
1-(azepan-1-yl)-3-(1,2,3,4-tetrahydroisoquinolin-8-yl)propan-1-one
CID 115104956
3-(2-aminophenyl)-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,4-diazepan-1-yl]propan-1-one;dihydrochloride
CID 120612307
N-(2-cyanophenyl)-N-(3-oxo-3-pyrrolidin-1-ylpropyl)acetamide
CID 113134658
1-[4-[3-(2-fluorophenyl)propanoyl]piperazin-1-yl]-2-pyrrolidin-1-ylethane-1,2-dione
CID 55802493
3-(2-aminophenyl)-1-[4-(2-pyrrolidin-1-ylacetyl)piperazin-1-yl]propan-1-one;dihydrochloride
CID 120612951
2-nitro-3-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]benzonitrile
CID 104718033
1-[4-[3-(2-aminophenyl)propanoyl]-1,4-diazepan-1-yl]-2-methylpropan-1-one
CID 120609476

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(3-oxo-3-pyrrolidin-1-ylpropyl)benzonitrile?
The IUPAC name of 2-amino-3-(3-oxo-3-pyrrolidin-1-ylpropyl)benzonitrile (CID 57308825) is 2-amino-3-(3-oxo-3-pyrrolidin-1-ylpropyl)benzonitrile.
What is the SMILES notation for 2-amino-3-(3-oxo-3-pyrrolidin-1-ylpropyl)benzonitrile?
The canonical SMILES for 2-amino-3-(3-oxo-3-pyrrolidin-1-ylpropyl)benzonitrile is N#Cc1cccc(CCC(=O)N2CCCC2)c1N.
What is the InChIKey of 2-amino-3-(3-oxo-3-pyrrolidin-1-ylpropyl)benzonitrile?
The InChIKey is YJZLWEWHAYKXKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O/c15-10-12-5-3-4-11(14(12)16)6-7-13(18)17-8-1-2-9-17/h3-5H,1-2,6-9,16H2.
What are the key properties of 2-amino-3-(3-oxo-3-pyrrolidin-1-ylpropyl)benzonitrile?
2-amino-3-(3-oxo-3-pyrrolidin-1-ylpropyl)benzonitrile has a molecular weight of 243.31 g/mol, XLogP of 1.70, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(3-oxo-3-pyrrolidin-1-ylpropyl)benzonitrile is sourced from PubChem (CID 57308825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).