3-[(E)-2-[5-[(E)-2-pyridin-4-ylethenyl]-3-pyridinyl]ethenyl]aniline

C20H17N3 — CID 54756481

IUPAC3-[(E)-2-[5-[(E)-2-pyridin-4-ylethenyl]-3-pyridinyl]ethenyl]aniline
SMILESNc1cccc(/C=C/c2cncc(/C=C/c3ccncc3)c2)c1
InChIInChI=1S/C20H17N3/c21-20-3-1-2-17(13-20)5-7-19-12-18(14-23-15-19)6-4-16-8-10-22-11-9-16/h1-15H,21H2/b6-4+,7-5+
InChIKeyHNCHSUUFROXBTJ-YDFGWWAZSA-N
MW299.38 g/mol
LogP4.40
Rot. Bonds4

About 3-[(E)-2-[5-[(E)-2-pyridin-4-ylethenyl]-3-pyridinyl]ethenyl]aniline

3-[(E)-2-[5-[(E)-2-pyridin-4-ylethenyl]-3-pyridinyl]ethenyl]aniline (PubChem CID 54756481) has the molecular formula C20H17N3 and a molecular weight of 299.38 g/mol. Its IUPAC name is 3-[(E)-2-[5-[(E)-2-pyridin-4-ylethenyl]-3-pyridinyl]ethenyl]aniline.

Molecular Properties

Compound Name3-[(E)-2-[5-[(E)-2-pyridin-4-ylethenyl]-3-pyridinyl]ethenyl]aniline
PubChem CID54756481
Molecular FormulaC20H17N3
Molecular Weight299.38 g/mol
Exact Mass299.14
IUPAC Name3-[(E)-2-[5-[(E)-2-pyridin-4-ylethenyl]-3-pyridinyl]ethenyl]aniline
SMILESNc1cccc(/C=C/c2cncc(/C=C/c3ccncc3)c2)c1
InChIInChI=1S/C20H17N3/c21-20-3-1-2-17(13-20)5-7-19-12-18(14-23-15-19)6-4-16-8-10-22-11-9-16/h1-15H,21H2/b6-4+,7-5+
InChIKeyHNCHSUUFROXBTJ-YDFGWWAZSA-N
XLogP4.40
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.38
LogP ≤ 54.40
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 3-[(E)-2-[5-[(E)-2-pyridin-4-ylethenyl]-3-pyridinyl]ethenyl]aniline?
The IUPAC name of 3-[(E)-2-[5-[(E)-2-pyridin-4-ylethenyl]-3-pyridinyl]ethenyl]aniline (CID 54756481) is 3-[(E)-2-[5-[(E)-2-pyridin-4-ylethenyl]-3-pyridinyl]ethenyl]aniline.
What is the SMILES notation for 3-[(E)-2-[5-[(E)-2-pyridin-4-ylethenyl]-3-pyridinyl]ethenyl]aniline?
The canonical SMILES for 3-[(E)-2-[5-[(E)-2-pyridin-4-ylethenyl]-3-pyridinyl]ethenyl]aniline is Nc1cccc(/C=C/c2cncc(/C=C/c3ccncc3)c2)c1.
What is the InChIKey of 3-[(E)-2-[5-[(E)-2-pyridin-4-ylethenyl]-3-pyridinyl]ethenyl]aniline?
The InChIKey is HNCHSUUFROXBTJ-YDFGWWAZSA-N. The full InChI is InChI=1S/C20H17N3/c21-20-3-1-2-17(13-20)5-7-19-12-18(14-23-15-19)6-4-16-8-10-22-11-9-16/h1-15H,21H2/b6-4+,7-5+.
What are the key properties of 3-[(E)-2-[5-[(E)-2-pyridin-4-ylethenyl]-3-pyridinyl]ethenyl]aniline?
3-[(E)-2-[5-[(E)-2-pyridin-4-ylethenyl]-3-pyridinyl]ethenyl]aniline has a molecular weight of 299.38 g/mol, XLogP of 4.40, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-2-[5-[(E)-2-pyridin-4-ylethenyl]-3-pyridinyl]ethenyl]aniline is sourced from PubChem (CID 54756481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).