2-amino-3-[(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)amino]benzonitrile

C14H18N4O — CID 104717053

IUPAC2-amino-3-[(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)amino]benzonitrile
SMILESCC(Nc1cccc(C#N)c1N)C(=O)N1CCCC1
InChIInChI=1S/C14H18N4O/c1-10(14(19)18-7-2-3-8-18)17-12-6-4-5-11(9-15)13(12)16/h4-6,10,17H,2-3,7-8,16H2,1H3
InChIKeyNLHRMJXJXDGCKK-UHFFFAOYSA-N
MW258.32 g/mol
LogP1.56
Rot. Bonds3

About 2-amino-3-[(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)amino]benzonitrile

2-amino-3-[(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)amino]benzonitrile (PubChem CID 104717053) has the molecular formula C14H18N4O and a molecular weight of 258.32 g/mol. Its IUPAC name is 2-amino-3-[(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)amino]benzonitrile.

Molecular Properties

Compound Name2-amino-3-[(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)amino]benzonitrile
PubChem CID104717053
Molecular FormulaC14H18N4O
Molecular Weight258.32 g/mol
Exact Mass258.15
IUPAC Name2-amino-3-[(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)amino]benzonitrile
SMILESCC(Nc1cccc(C#N)c1N)C(=O)N1CCCC1
InChIInChI=1S/C14H18N4O/c1-10(14(19)18-7-2-3-8-18)17-12-6-4-5-11(9-15)13(12)16/h4-6,10,17H,2-3,7-8,16H2,1H3
InChIKeyNLHRMJXJXDGCKK-UHFFFAOYSA-N
XLogP1.56
TPSA82.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-methoxy-2-[(1-oxo-1-piperidin-1-ylpropan-2-yl)amino]benzonitrile
CID 107467458
2,3-difluoro-4-[(1-oxo-1-piperidin-1-ylpropan-2-yl)amino]benzonitrile
CID 107934118
2-amino-3-(1-piperidin-1-ylpropan-2-ylamino)benzonitrile
CID 104716480
5-fluoro-2-[(1-oxo-1-piperidin-1-ylpropan-2-yl)amino]benzonitrile
CID 82016089
2-(2,3-dimethylanilino)-1-pyrrolidin-1-ylpropan-1-one
CID 42912733
2-[4-[(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)amino]phenoxy]benzonitrile
CID 47072913
4-[[1-(azepan-1-yl)-1-oxopropan-2-yl]amino]-2-chlorobenzonitrile
CID 43348090
5-[[1-(azepan-1-yl)-1-oxopropan-2-yl]amino]-2-fluorobenzonitrile
CID 62316286
2-fluoro-3-[[(1-oxo-1-piperidin-1-ylpropan-2-yl)amino]methyl]benzonitrile
CID 107114790
1-(azepan-1-yl)-2-(2-fluoroanilino)propan-1-one
CID 43086908
3-[(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)amino]benzamide
CID 18086394
2-amino-3-(3,3-dimethylbutan-2-ylamino)benzonitrile
CID 104827387

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)amino]benzonitrile?
The IUPAC name of 2-amino-3-[(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)amino]benzonitrile (CID 104717053) is 2-amino-3-[(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)amino]benzonitrile.
What is the SMILES notation for 2-amino-3-[(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)amino]benzonitrile?
The canonical SMILES for 2-amino-3-[(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)amino]benzonitrile is CC(Nc1cccc(C#N)c1N)C(=O)N1CCCC1.
What is the InChIKey of 2-amino-3-[(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)amino]benzonitrile?
The InChIKey is NLHRMJXJXDGCKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O/c1-10(14(19)18-7-2-3-8-18)17-12-6-4-5-11(9-15)13(12)16/h4-6,10,17H,2-3,7-8,16H2,1H3.
What are the key properties of 2-amino-3-[(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)amino]benzonitrile?
2-amino-3-[(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)amino]benzonitrile has a molecular weight of 258.32 g/mol, XLogP of 1.56, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)amino]benzonitrile is sourced from PubChem (CID 104717053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).