4-amino-3-(2-ethyl-5-methylpyrrolidin-1-yl)benzonitrile

C14H19N3 — CID 113444261

IUPAC4-amino-3-(2-ethyl-5-methylpyrrolidin-1-yl)benzonitrile
SMILESCCC1CCC(C)N1c1cc(C#N)ccc1N
InChIInChI=1S/C14H19N3/c1-3-12-6-4-10(2)17(12)14-8-11(9-15)5-7-13(14)16/h5,7-8,10,12H,3-4,6,16H2,1-2H3
InChIKeyVRTRZHMQVZBBAE-UHFFFAOYSA-N
MW229.33 g/mol
LogP2.91
Rot. Bonds2

About 4-amino-3-(2-ethyl-5-methylpyrrolidin-1-yl)benzonitrile

4-amino-3-(2-ethyl-5-methylpyrrolidin-1-yl)benzonitrile (PubChem CID 113444261) has the molecular formula C14H19N3 and a molecular weight of 229.33 g/mol. Its IUPAC name is 4-amino-3-(2-ethyl-5-methylpyrrolidin-1-yl)benzonitrile.

Molecular Properties

Compound Name4-amino-3-(2-ethyl-5-methylpyrrolidin-1-yl)benzonitrile
PubChem CID113444261
Molecular FormulaC14H19N3
Molecular Weight229.33 g/mol
Exact Mass229.16
IUPAC Name4-amino-3-(2-ethyl-5-methylpyrrolidin-1-yl)benzonitrile
SMILESCCC1CCC(C)N1c1cc(C#N)ccc1N
InChIInChI=1S/C14H19N3/c1-3-12-6-4-10(2)17(12)14-8-11(9-15)5-7-13(14)16/h5,7-8,10,12H,3-4,6,16H2,1-2H3
InChIKeyVRTRZHMQVZBBAE-UHFFFAOYSA-N
XLogP2.91
TPSA53.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.33
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-3-(2-ethyl-5-methylpyrrolidin-1-yl)benzonitrile?
The IUPAC name of 4-amino-3-(2-ethyl-5-methylpyrrolidin-1-yl)benzonitrile (CID 113444261) is 4-amino-3-(2-ethyl-5-methylpyrrolidin-1-yl)benzonitrile.
What is the SMILES notation for 4-amino-3-(2-ethyl-5-methylpyrrolidin-1-yl)benzonitrile?
The canonical SMILES for 4-amino-3-(2-ethyl-5-methylpyrrolidin-1-yl)benzonitrile is CCC1CCC(C)N1c1cc(C#N)ccc1N.
What is the InChIKey of 4-amino-3-(2-ethyl-5-methylpyrrolidin-1-yl)benzonitrile?
The InChIKey is VRTRZHMQVZBBAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3/c1-3-12-6-4-10(2)17(12)14-8-11(9-15)5-7-13(14)16/h5,7-8,10,12H,3-4,6,16H2,1-2H3.
What are the key properties of 4-amino-3-(2-ethyl-5-methylpyrrolidin-1-yl)benzonitrile?
4-amino-3-(2-ethyl-5-methylpyrrolidin-1-yl)benzonitrile has a molecular weight of 229.33 g/mol, XLogP of 2.91, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-(2-ethyl-5-methylpyrrolidin-1-yl)benzonitrile is sourced from PubChem (CID 113444261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).