2-(propylamino)-4-(2,3,6-trimethylphenoxy)butanenitrile

C16H24N2O — CID 63028844

IUPAC2-(propylamino)-4-(2,3,6-trimethylphenoxy)butanenitrile
SMILESCCCNC(C#N)CCOc1c(C)ccc(C)c1C
InChIInChI=1S/C16H24N2O/c1-5-9-18-15(11-17)8-10-19-16-13(3)7-6-12(2)14(16)4/h6-7,15,18H,5,8-10H2,1-4H3
InChIKeyPOGZIPASZUKJGS-UHFFFAOYSA-N
MW260.38 g/mol
LogP3.27
Rot. Bonds7

About 2-(propylamino)-4-(2,3,6-trimethylphenoxy)butanenitrile

2-(propylamino)-4-(2,3,6-trimethylphenoxy)butanenitrile (PubChem CID 63028844) has the molecular formula C16H24N2O and a molecular weight of 260.38 g/mol. Its IUPAC name is 2-(propylamino)-4-(2,3,6-trimethylphenoxy)butanenitrile.

Molecular Properties

Compound Name2-(propylamino)-4-(2,3,6-trimethylphenoxy)butanenitrile
PubChem CID63028844
Molecular FormulaC16H24N2O
Molecular Weight260.38 g/mol
Exact Mass260.19
IUPAC Name2-(propylamino)-4-(2,3,6-trimethylphenoxy)butanenitrile
SMILESCCCNC(C#N)CCOc1c(C)ccc(C)c1C
InChIInChI=1S/C16H24N2O/c1-5-9-18-15(11-17)8-10-19-16-13(3)7-6-12(2)14(16)4/h6-7,15,18H,5,8-10H2,1-4H3
InChIKeyPOGZIPASZUKJGS-UHFFFAOYSA-N
XLogP3.27
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.38
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-(propylamino)-4-(2,3,6-trimethylphenoxy)butanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(propylamino)-4-(2,3,6-trimethylphenoxy)butanenitrile?
The IUPAC name of 2-(propylamino)-4-(2,3,6-trimethylphenoxy)butanenitrile (CID 63028844) is 2-(propylamino)-4-(2,3,6-trimethylphenoxy)butanenitrile.
What is the SMILES notation for 2-(propylamino)-4-(2,3,6-trimethylphenoxy)butanenitrile?
The canonical SMILES for 2-(propylamino)-4-(2,3,6-trimethylphenoxy)butanenitrile is CCCNC(C#N)CCOc1c(C)ccc(C)c1C.
What is the InChIKey of 2-(propylamino)-4-(2,3,6-trimethylphenoxy)butanenitrile?
The InChIKey is POGZIPASZUKJGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O/c1-5-9-18-15(11-17)8-10-19-16-13(3)7-6-12(2)14(16)4/h6-7,15,18H,5,8-10H2,1-4H3.
What are the key properties of 2-(propylamino)-4-(2,3,6-trimethylphenoxy)butanenitrile?
2-(propylamino)-4-(2,3,6-trimethylphenoxy)butanenitrile has a molecular weight of 260.38 g/mol, XLogP of 3.27, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(propylamino)-4-(2,3,6-trimethylphenoxy)butanenitrile is sourced from PubChem (CID 63028844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).