4-(4-butan-2-ylphenoxy)-2-methyl-2-(methylamino)pentanenitrile

C17H26N2O — CID 107667823

IUPAC4-(4-butan-2-ylphenoxy)-2-methyl-2-(methylamino)pentanenitrile
SMILESCCC(C)c1ccc(OC(C)CC(C)(C#N)NC)cc1
InChIInChI=1S/C17H26N2O/c1-6-13(2)15-7-9-16(10-8-15)20-14(3)11-17(4,12-18)19-5/h7-10,13-14,19H,6,11H2,1-5H3
InChIKeyXXYQHYWSCOHHEF-UHFFFAOYSA-N
MW274.41 g/mol
LogP3.86
Rot. Bonds7

About 4-(4-butan-2-ylphenoxy)-2-methyl-2-(methylamino)pentanenitrile

4-(4-butan-2-ylphenoxy)-2-methyl-2-(methylamino)pentanenitrile (PubChem CID 107667823) has the molecular formula C17H26N2O and a molecular weight of 274.41 g/mol. Its IUPAC name is 4-(4-butan-2-ylphenoxy)-2-methyl-2-(methylamino)pentanenitrile.

Molecular Properties

Compound Name4-(4-butan-2-ylphenoxy)-2-methyl-2-(methylamino)pentanenitrile
PubChem CID107667823
Molecular FormulaC17H26N2O
Molecular Weight274.41 g/mol
Exact Mass274.20
IUPAC Name4-(4-butan-2-ylphenoxy)-2-methyl-2-(methylamino)pentanenitrile
SMILESCCC(C)c1ccc(OC(C)CC(C)(C#N)NC)cc1
InChIInChI=1S/C17H26N2O/c1-6-13(2)15-7-9-16(10-8-15)20-14(3)11-17(4,12-18)19-5/h7-10,13-14,19H,6,11H2,1-5H3
InChIKeyXXYQHYWSCOHHEF-UHFFFAOYSA-N
XLogP3.86
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.41
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(4-butan-2-ylphenoxy)-2-methyl-2-(methylamino)pentanenitrile?
The IUPAC name of 4-(4-butan-2-ylphenoxy)-2-methyl-2-(methylamino)pentanenitrile (CID 107667823) is 4-(4-butan-2-ylphenoxy)-2-methyl-2-(methylamino)pentanenitrile.
What is the SMILES notation for 4-(4-butan-2-ylphenoxy)-2-methyl-2-(methylamino)pentanenitrile?
The canonical SMILES for 4-(4-butan-2-ylphenoxy)-2-methyl-2-(methylamino)pentanenitrile is CCC(C)c1ccc(OC(C)CC(C)(C#N)NC)cc1.
What is the InChIKey of 4-(4-butan-2-ylphenoxy)-2-methyl-2-(methylamino)pentanenitrile?
The InChIKey is XXYQHYWSCOHHEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O/c1-6-13(2)15-7-9-16(10-8-15)20-14(3)11-17(4,12-18)19-5/h7-10,13-14,19H,6,11H2,1-5H3.
What are the key properties of 4-(4-butan-2-ylphenoxy)-2-methyl-2-(methylamino)pentanenitrile?
4-(4-butan-2-ylphenoxy)-2-methyl-2-(methylamino)pentanenitrile has a molecular weight of 274.41 g/mol, XLogP of 3.86, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-butan-2-ylphenoxy)-2-methyl-2-(methylamino)pentanenitrile is sourced from PubChem (CID 107667823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).