4-amino-3-(3-ethylpiperidin-1-yl)benzonitrile

C14H19N3 — CID 113444119

IUPAC4-amino-3-(3-ethylpiperidin-1-yl)benzonitrile
SMILESCCC1CCCN(c2cc(C#N)ccc2N)C1
InChIInChI=1S/C14H19N3/c1-2-11-4-3-7-17(10-11)14-8-12(9-15)5-6-13(14)16/h5-6,8,11H,2-4,7,10,16H2,1H3
InChIKeyYEKZNPKZQRCVRR-UHFFFAOYSA-N
MW229.33 g/mol
LogP2.77
Rot. Bonds2

About 4-amino-3-(3-ethylpiperidin-1-yl)benzonitrile

4-amino-3-(3-ethylpiperidin-1-yl)benzonitrile (PubChem CID 113444119) has the molecular formula C14H19N3 and a molecular weight of 229.33 g/mol. Its IUPAC name is 4-amino-3-(3-ethylpiperidin-1-yl)benzonitrile.

Molecular Properties

Compound Name4-amino-3-(3-ethylpiperidin-1-yl)benzonitrile
PubChem CID113444119
Molecular FormulaC14H19N3
Molecular Weight229.33 g/mol
Exact Mass229.16
IUPAC Name4-amino-3-(3-ethylpiperidin-1-yl)benzonitrile
SMILESCCC1CCCN(c2cc(C#N)ccc2N)C1
InChIInChI=1S/C14H19N3/c1-2-11-4-3-7-17(10-11)14-8-12(9-15)5-6-13(14)16/h5-6,8,11H,2-4,7,10,16H2,1H3
InChIKeyYEKZNPKZQRCVRR-UHFFFAOYSA-N
XLogP2.77
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 ≤ 52.77
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-(3-ethylpiperidin-1-yl)benzonitrile?
The IUPAC name of 4-amino-3-(3-ethylpiperidin-1-yl)benzonitrile (CID 113444119) is 4-amino-3-(3-ethylpiperidin-1-yl)benzonitrile.
What is the SMILES notation for 4-amino-3-(3-ethylpiperidin-1-yl)benzonitrile?
The canonical SMILES for 4-amino-3-(3-ethylpiperidin-1-yl)benzonitrile is CCC1CCCN(c2cc(C#N)ccc2N)C1.
What is the InChIKey of 4-amino-3-(3-ethylpiperidin-1-yl)benzonitrile?
The InChIKey is YEKZNPKZQRCVRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3/c1-2-11-4-3-7-17(10-11)14-8-12(9-15)5-6-13(14)16/h5-6,8,11H,2-4,7,10,16H2,1H3.
What are the key properties of 4-amino-3-(3-ethylpiperidin-1-yl)benzonitrile?
4-amino-3-(3-ethylpiperidin-1-yl)benzonitrile has a molecular weight of 229.33 g/mol, XLogP of 2.77, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-(3-ethylpiperidin-1-yl)benzonitrile is sourced from PubChem (CID 113444119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).