3-amino-4-(2-pyridin-4-ylpyrrolidin-1-yl)benzonitrile

C16H16N4 — CID 43578240

IUPAC3-amino-4-(2-pyridin-4-ylpyrrolidin-1-yl)benzonitrile
SMILESN#Cc1ccc(N2CCCC2c2ccncc2)c(N)c1
InChIInChI=1S/C16H16N4/c17-11-12-3-4-16(14(18)10-12)20-9-1-2-15(20)13-5-7-19-8-6-13/h3-8,10,15H,1-2,9,18H2
InChIKeyLPYPQNDDOVHRMV-UHFFFAOYSA-N
MW264.33 g/mol
LogP2.88
Rot. Bonds2

About 3-amino-4-(2-pyridin-4-ylpyrrolidin-1-yl)benzonitrile

3-amino-4-(2-pyridin-4-ylpyrrolidin-1-yl)benzonitrile (PubChem CID 43578240) has the molecular formula C16H16N4 and a molecular weight of 264.33 g/mol. Its IUPAC name is 3-amino-4-(2-pyridin-4-ylpyrrolidin-1-yl)benzonitrile.

Molecular Properties

Compound Name3-amino-4-(2-pyridin-4-ylpyrrolidin-1-yl)benzonitrile
PubChem CID43578240
Molecular FormulaC16H16N4
Molecular Weight264.33 g/mol
Exact Mass264.14
IUPAC Name3-amino-4-(2-pyridin-4-ylpyrrolidin-1-yl)benzonitrile
SMILESN#Cc1ccc(N2CCCC2c2ccncc2)c(N)c1
InChIInChI=1S/C16H16N4/c17-11-12-3-4-16(14(18)10-12)20-9-1-2-15(20)13-5-7-19-8-6-13/h3-8,10,15H,1-2,9,18H2
InChIKeyLPYPQNDDOVHRMV-UHFFFAOYSA-N
XLogP2.88
TPSA65.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.33
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(2-pyridin-4-ylpyrrolidin-1-yl)benzonitrile?
The IUPAC name of 3-amino-4-(2-pyridin-4-ylpyrrolidin-1-yl)benzonitrile (CID 43578240) is 3-amino-4-(2-pyridin-4-ylpyrrolidin-1-yl)benzonitrile.
What is the SMILES notation for 3-amino-4-(2-pyridin-4-ylpyrrolidin-1-yl)benzonitrile?
The canonical SMILES for 3-amino-4-(2-pyridin-4-ylpyrrolidin-1-yl)benzonitrile is N#Cc1ccc(N2CCCC2c2ccncc2)c(N)c1.
What is the InChIKey of 3-amino-4-(2-pyridin-4-ylpyrrolidin-1-yl)benzonitrile?
The InChIKey is LPYPQNDDOVHRMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4/c17-11-12-3-4-16(14(18)10-12)20-9-1-2-15(20)13-5-7-19-8-6-13/h3-8,10,15H,1-2,9,18H2.
What are the key properties of 3-amino-4-(2-pyridin-4-ylpyrrolidin-1-yl)benzonitrile?
3-amino-4-(2-pyridin-4-ylpyrrolidin-1-yl)benzonitrile has a molecular weight of 264.33 g/mol, XLogP of 2.88, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(2-pyridin-4-ylpyrrolidin-1-yl)benzonitrile is sourced from PubChem (CID 43578240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).