3-[N-methyl-4-[(E)-2-pyridin-2-ylethenyl]anilino]propanenitrile

C17H17N3 — CID 146609408

IUPAC3-[N-methyl-4-[(E)-2-pyridin-2-ylethenyl]anilino]propanenitrile
SMILESCN(CCC#N)c1ccc(/C=C/c2ccccn2)cc1
InChIInChI=1S/C17H17N3/c1-20(14-4-12-18)17-10-7-15(8-11-17)6-9-16-5-2-3-13-19-16/h2-3,5-11,13H,4,14H2,1H3/b9-6+
InChIKeyRUTVHMJYVQCOEY-RMKNXTFCSA-N
MW263.34 g/mol
LogP3.60
Rot. Bonds5

About 3-[N-methyl-4-[(E)-2-pyridin-2-ylethenyl]anilino]propanenitrile

3-[N-methyl-4-[(E)-2-pyridin-2-ylethenyl]anilino]propanenitrile (PubChem CID 146609408) has the molecular formula C17H17N3 and a molecular weight of 263.34 g/mol. Its IUPAC name is 3-[N-methyl-4-[(E)-2-pyridin-2-ylethenyl]anilino]propanenitrile.

Molecular Properties

Compound Name3-[N-methyl-4-[(E)-2-pyridin-2-ylethenyl]anilino]propanenitrile
PubChem CID146609408
Molecular FormulaC17H17N3
Molecular Weight263.34 g/mol
Exact Mass263.14
IUPAC Name3-[N-methyl-4-[(E)-2-pyridin-2-ylethenyl]anilino]propanenitrile
SMILESCN(CCC#N)c1ccc(/C=C/c2ccccn2)cc1
InChIInChI=1S/C17H17N3/c1-20(14-4-12-18)17-10-7-15(8-11-17)6-9-16-5-2-3-13-19-16/h2-3,5-11,13H,4,14H2,1H3/b9-6+
InChIKeyRUTVHMJYVQCOEY-RMKNXTFCSA-N
XLogP3.60
TPSA39.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[N-methyl-4-[(E)-2-pyridin-2-ylethenyl]anilino]propanenitrile?
The IUPAC name of 3-[N-methyl-4-[(E)-2-pyridin-2-ylethenyl]anilino]propanenitrile (CID 146609408) is 3-[N-methyl-4-[(E)-2-pyridin-2-ylethenyl]anilino]propanenitrile.
What is the SMILES notation for 3-[N-methyl-4-[(E)-2-pyridin-2-ylethenyl]anilino]propanenitrile?
The canonical SMILES for 3-[N-methyl-4-[(E)-2-pyridin-2-ylethenyl]anilino]propanenitrile is CN(CCC#N)c1ccc(/C=C/c2ccccn2)cc1.
What is the InChIKey of 3-[N-methyl-4-[(E)-2-pyridin-2-ylethenyl]anilino]propanenitrile?
The InChIKey is RUTVHMJYVQCOEY-RMKNXTFCSA-N. The full InChI is InChI=1S/C17H17N3/c1-20(14-4-12-18)17-10-7-15(8-11-17)6-9-16-5-2-3-13-19-16/h2-3,5-11,13H,4,14H2,1H3/b9-6+.
What are the key properties of 3-[N-methyl-4-[(E)-2-pyridin-2-ylethenyl]anilino]propanenitrile?
3-[N-methyl-4-[(E)-2-pyridin-2-ylethenyl]anilino]propanenitrile has a molecular weight of 263.34 g/mol, XLogP of 3.60, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[N-methyl-4-[(E)-2-pyridin-2-ylethenyl]anilino]propanenitrile is sourced from PubChem (CID 146609408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).