3-[N-[2-(2,3,6-triethyl-4-propylphenoxy)ethyl]anilino]propanenitrile

C26H36N2O — CID 173180151

IUPAC3-[N-[2-(2,3,6-triethyl-4-propylphenoxy)ethyl]anilino]propanenitrile
SMILESCCCc1cc(CC)c(OCCN(CCC#N)c2ccccc2)c(CC)c1CC
InChIInChI=1S/C26H36N2O/c1-5-13-22-20-21(6-2)26(25(8-4)24(22)7-3)29-19-18-28(17-12-16-27)23-14-10-9-11-15-23/h9-11,14-15,20H,5-8,12-13,17-19H2,1-4H3
InChIKeyYKSIQJFHPCKGEJ-UHFFFAOYSA-N
MW392.59 g/mol
LogP6.13
Rot. Bonds12

About 3-[N-[2-(2,3,6-triethyl-4-propylphenoxy)ethyl]anilino]propanenitrile

3-[N-[2-(2,3,6-triethyl-4-propylphenoxy)ethyl]anilino]propanenitrile (PubChem CID 173180151) has the molecular formula C26H36N2O and a molecular weight of 392.59 g/mol. Its IUPAC name is 3-[N-[2-(2,3,6-triethyl-4-propylphenoxy)ethyl]anilino]propanenitrile.

Molecular Properties

Compound Name3-[N-[2-(2,3,6-triethyl-4-propylphenoxy)ethyl]anilino]propanenitrile
PubChem CID173180151
Molecular FormulaC26H36N2O
Molecular Weight392.59 g/mol
Exact Mass392.28
IUPAC Name3-[N-[2-(2,3,6-triethyl-4-propylphenoxy)ethyl]anilino]propanenitrile
SMILESCCCc1cc(CC)c(OCCN(CCC#N)c2ccccc2)c(CC)c1CC
InChIInChI=1S/C26H36N2O/c1-5-13-22-20-21(6-2)26(25(8-4)24(22)7-3)29-19-18-28(17-12-16-27)23-14-10-9-11-15-23/h9-11,14-15,20H,5-8,12-13,17-19H2,1-4H3
InChIKeyYKSIQJFHPCKGEJ-UHFFFAOYSA-N
XLogP6.13
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.59
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[N-[2-(2,3,6-triethyl-4-propylphenoxy)ethyl]anilino]propanenitrile?
The IUPAC name of 3-[N-[2-(2,3,6-triethyl-4-propylphenoxy)ethyl]anilino]propanenitrile (CID 173180151) is 3-[N-[2-(2,3,6-triethyl-4-propylphenoxy)ethyl]anilino]propanenitrile.
What is the SMILES notation for 3-[N-[2-(2,3,6-triethyl-4-propylphenoxy)ethyl]anilino]propanenitrile?
The canonical SMILES for 3-[N-[2-(2,3,6-triethyl-4-propylphenoxy)ethyl]anilino]propanenitrile is CCCc1cc(CC)c(OCCN(CCC#N)c2ccccc2)c(CC)c1CC.
What is the InChIKey of 3-[N-[2-(2,3,6-triethyl-4-propylphenoxy)ethyl]anilino]propanenitrile?
The InChIKey is YKSIQJFHPCKGEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N2O/c1-5-13-22-20-21(6-2)26(25(8-4)24(22)7-3)29-19-18-28(17-12-16-27)23-14-10-9-11-15-23/h9-11,14-15,20H,5-8,12-13,17-19H2,1-4H3.
What are the key properties of 3-[N-[2-(2,3,6-triethyl-4-propylphenoxy)ethyl]anilino]propanenitrile?
3-[N-[2-(2,3,6-triethyl-4-propylphenoxy)ethyl]anilino]propanenitrile has a molecular weight of 392.59 g/mol, XLogP of 6.13, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[N-[2-(2,3,6-triethyl-4-propylphenoxy)ethyl]anilino]propanenitrile is sourced from PubChem (CID 173180151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).