6-(N-phenylanilino)hex-5-ynenitrile

C18H16N2 — CID 67453550

IUPAC6-(N-phenylanilino)hex-5-ynenitrile
SMILESN#CCCCC#CN(c1ccccc1)c1ccccc1
InChIInChI=1S/C18H16N2/c19-15-9-1-2-10-16-20(17-11-5-3-6-12-17)18-13-7-4-8-14-18/h3-8,11-14H,1-2,9H2
InChIKeyADZBMNIIBMZBNC-UHFFFAOYSA-N
MW260.34 g/mol
LogP4.48
Rot. Bonds4

About 6-(N-phenylanilino)hex-5-ynenitrile

6-(N-phenylanilino)hex-5-ynenitrile (PubChem CID 67453550) has the molecular formula C18H16N2 and a molecular weight of 260.34 g/mol. Its IUPAC name is 6-(N-phenylanilino)hex-5-ynenitrile.

Molecular Properties

Compound Name6-(N-phenylanilino)hex-5-ynenitrile
PubChem CID67453550
Molecular FormulaC18H16N2
Molecular Weight260.34 g/mol
Exact Mass260.13
IUPAC Name6-(N-phenylanilino)hex-5-ynenitrile
SMILESN#CCCCC#CN(c1ccccc1)c1ccccc1
InChIInChI=1S/C18H16N2/c19-15-9-1-2-10-16-20(17-11-5-3-6-12-17)18-13-7-4-8-14-18/h3-8,11-14H,1-2,9H2
InChIKeyADZBMNIIBMZBNC-UHFFFAOYSA-N
XLogP4.48
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.34
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(N-phenylanilino)hex-5-ynenitrile?
The IUPAC name of 6-(N-phenylanilino)hex-5-ynenitrile (CID 67453550) is 6-(N-phenylanilino)hex-5-ynenitrile.
What is the SMILES notation for 6-(N-phenylanilino)hex-5-ynenitrile?
The canonical SMILES for 6-(N-phenylanilino)hex-5-ynenitrile is N#CCCCC#CN(c1ccccc1)c1ccccc1.
What is the InChIKey of 6-(N-phenylanilino)hex-5-ynenitrile?
The InChIKey is ADZBMNIIBMZBNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2/c19-15-9-1-2-10-16-20(17-11-5-3-6-12-17)18-13-7-4-8-14-18/h3-8,11-14H,1-2,9H2.
What are the key properties of 6-(N-phenylanilino)hex-5-ynenitrile?
6-(N-phenylanilino)hex-5-ynenitrile has a molecular weight of 260.34 g/mol, XLogP of 4.48, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(N-phenylanilino)hex-5-ynenitrile is sourced from PubChem (CID 67453550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).