3-phenyl-N-(1-phenylethyl)prop-2-yn-1-imine

C17H15N — CID 11736454

IUPAC3-phenyl-N-(1-phenylethyl)prop-2-yn-1-imine
SMILESCC(/N=C/C#Cc1ccccc1)c1ccccc1
InChIInChI=1S/C17H15N/c1-15(17-12-6-3-7-13-17)18-14-8-11-16-9-4-2-5-10-16/h2-7,9-10,12-15H,1H3/b18-14+
InChIKeyWMCIIMDIJXSJIY-NBVRZTHBSA-N
MW233.31 g/mol
LogP3.87
Rot. Bonds2

About 3-phenyl-N-(1-phenylethyl)prop-2-yn-1-imine

3-phenyl-N-(1-phenylethyl)prop-2-yn-1-imine (PubChem CID 11736454) has the molecular formula C17H15N and a molecular weight of 233.31 g/mol. Its IUPAC name is 3-phenyl-N-(1-phenylethyl)prop-2-yn-1-imine.

Molecular Properties

Compound Name3-phenyl-N-(1-phenylethyl)prop-2-yn-1-imine
PubChem CID11736454
Molecular FormulaC17H15N
Molecular Weight233.31 g/mol
Exact Mass233.12
IUPAC Name3-phenyl-N-(1-phenylethyl)prop-2-yn-1-imine
SMILESCC(/N=C/C#Cc1ccccc1)c1ccccc1
InChIInChI=1S/C17H15N/c1-15(17-12-6-3-7-13-17)18-14-8-11-16-9-4-2-5-10-16/h2-7,9-10,12-15H,1H3/b18-14+
InChIKeyWMCIIMDIJXSJIY-NBVRZTHBSA-N
XLogP3.87
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-phenyl-N-(1-phenylethyl)prop-2-yn-1-imine?
The IUPAC name of 3-phenyl-N-(1-phenylethyl)prop-2-yn-1-imine (CID 11736454) is 3-phenyl-N-(1-phenylethyl)prop-2-yn-1-imine.
What is the SMILES notation for 3-phenyl-N-(1-phenylethyl)prop-2-yn-1-imine?
The canonical SMILES for 3-phenyl-N-(1-phenylethyl)prop-2-yn-1-imine is CC(/N=C/C#Cc1ccccc1)c1ccccc1.
What is the InChIKey of 3-phenyl-N-(1-phenylethyl)prop-2-yn-1-imine?
The InChIKey is WMCIIMDIJXSJIY-NBVRZTHBSA-N. The full InChI is InChI=1S/C17H15N/c1-15(17-12-6-3-7-13-17)18-14-8-11-16-9-4-2-5-10-16/h2-7,9-10,12-15H,1H3/b18-14+.
What are the key properties of 3-phenyl-N-(1-phenylethyl)prop-2-yn-1-imine?
3-phenyl-N-(1-phenylethyl)prop-2-yn-1-imine has a molecular weight of 233.31 g/mol, XLogP of 3.87, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-N-(1-phenylethyl)prop-2-yn-1-imine is sourced from PubChem (CID 11736454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).