(2E,4E)-5-amino-2-ethenyl-5-(4-methylpiperidin-1-yl)penta-2,4-dienenitrile

C13H19N3 — CID 89091974

IUPAC(2E,4E)-5-amino-2-ethenyl-5-(4-methylpiperidin-1-yl)penta-2,4-dienenitrile
SMILESC=C/C(C#N)=C\C=C(/N)N1CCC(C)CC1
InChIInChI=1S/C13H19N3/c1-3-12(10-14)4-5-13(15)16-8-6-11(2)7-9-16/h3-5,11H,1,6-9,15H2,2H3/b12-4+,13-5+
InChIKeyNRDRQKODSHIXRU-QGVJZHQLSA-N
MW217.32 g/mol
LogP2.15
Rot. Bonds3

About (2E,4E)-5-amino-2-ethenyl-5-(4-methylpiperidin-1-yl)penta-2,4-dienenitrile

(2E,4E)-5-amino-2-ethenyl-5-(4-methylpiperidin-1-yl)penta-2,4-dienenitrile (PubChem CID 89091974) has the molecular formula C13H19N3 and a molecular weight of 217.32 g/mol. Its IUPAC name is (2E,4E)-5-amino-2-ethenyl-5-(4-methylpiperidin-1-yl)penta-2,4-dienenitrile.

Molecular Properties

Compound Name(2E,4E)-5-amino-2-ethenyl-5-(4-methylpiperidin-1-yl)penta-2,4-dienenitrile
PubChem CID89091974
Molecular FormulaC13H19N3
Molecular Weight217.32 g/mol
Exact Mass217.16
IUPAC Name(2E,4E)-5-amino-2-ethenyl-5-(4-methylpiperidin-1-yl)penta-2,4-dienenitrile
SMILESC=C/C(C#N)=C\C=C(/N)N1CCC(C)CC1
InChIInChI=1S/C13H19N3/c1-3-12(10-14)4-5-13(15)16-8-6-11(2)7-9-16/h3-5,11H,1,6-9,15H2,2H3/b12-4+,13-5+
InChIKeyNRDRQKODSHIXRU-QGVJZHQLSA-N
XLogP2.15
TPSA53.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.32
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E,4E)-5-amino-2-ethenyl-5-(4-methylpiperidin-1-yl)penta-2,4-dienenitrile?
The IUPAC name of (2E,4E)-5-amino-2-ethenyl-5-(4-methylpiperidin-1-yl)penta-2,4-dienenitrile (CID 89091974) is (2E,4E)-5-amino-2-ethenyl-5-(4-methylpiperidin-1-yl)penta-2,4-dienenitrile.
What is the SMILES notation for (2E,4E)-5-amino-2-ethenyl-5-(4-methylpiperidin-1-yl)penta-2,4-dienenitrile?
The canonical SMILES for (2E,4E)-5-amino-2-ethenyl-5-(4-methylpiperidin-1-yl)penta-2,4-dienenitrile is C=C/C(C#N)=C\C=C(/N)N1CCC(C)CC1.
What is the InChIKey of (2E,4E)-5-amino-2-ethenyl-5-(4-methylpiperidin-1-yl)penta-2,4-dienenitrile?
The InChIKey is NRDRQKODSHIXRU-QGVJZHQLSA-N. The full InChI is InChI=1S/C13H19N3/c1-3-12(10-14)4-5-13(15)16-8-6-11(2)7-9-16/h3-5,11H,1,6-9,15H2,2H3/b12-4+,13-5+.
What are the key properties of (2E,4E)-5-amino-2-ethenyl-5-(4-methylpiperidin-1-yl)penta-2,4-dienenitrile?
(2E,4E)-5-amino-2-ethenyl-5-(4-methylpiperidin-1-yl)penta-2,4-dienenitrile has a molecular weight of 217.32 g/mol, XLogP of 2.15, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-5-amino-2-ethenyl-5-(4-methylpiperidin-1-yl)penta-2,4-dienenitrile is sourced from PubChem (CID 89091974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).