5-(4-butan-2-ylphenoxy)-2-ethyl-2-(methylamino)pentanenitrile

C18H28N2O — CID 107667825

IUPAC5-(4-butan-2-ylphenoxy)-2-ethyl-2-(methylamino)pentanenitrile
SMILESCCC(C)c1ccc(OCCCC(C#N)(CC)NC)cc1
InChIInChI=1S/C18H28N2O/c1-5-15(3)16-8-10-17(11-9-16)21-13-7-12-18(6-2,14-19)20-4/h8-11,15,20H,5-7,12-13H2,1-4H3
InChIKeyMMTAANZAIUBINY-UHFFFAOYSA-N
MW288.44 g/mol
LogP4.25
Rot. Bonds9

About 5-(4-butan-2-ylphenoxy)-2-ethyl-2-(methylamino)pentanenitrile

5-(4-butan-2-ylphenoxy)-2-ethyl-2-(methylamino)pentanenitrile (PubChem CID 107667825) has the molecular formula C18H28N2O and a molecular weight of 288.44 g/mol. Its IUPAC name is 5-(4-butan-2-ylphenoxy)-2-ethyl-2-(methylamino)pentanenitrile.

Molecular Properties

Compound Name5-(4-butan-2-ylphenoxy)-2-ethyl-2-(methylamino)pentanenitrile
PubChem CID107667825
Molecular FormulaC18H28N2O
Molecular Weight288.44 g/mol
Exact Mass288.22
IUPAC Name5-(4-butan-2-ylphenoxy)-2-ethyl-2-(methylamino)pentanenitrile
SMILESCCC(C)c1ccc(OCCCC(C#N)(CC)NC)cc1
InChIInChI=1S/C18H28N2O/c1-5-15(3)16-8-10-17(11-9-16)21-13-7-12-18(6-2,14-19)20-4/h8-11,15,20H,5-7,12-13H2,1-4H3
InChIKeyMMTAANZAIUBINY-UHFFFAOYSA-N
XLogP4.25
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.44
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-ethyl-2-(methylamino)-5-(4-propoxyphenoxy)pentanenitrile
CID 106804620
2-amino-5-(4-butan-2-ylphenoxy)-2-ethylpentanenitrile
CID 107667835
2-ethyl-2-(methylamino)-5-(4-methylsulfonylphenoxy)pentanenitrile
CID 106804660
5-(3-tert-butylphenoxy)-2-ethyl-2-(methylamino)pentanenitrile
CID 106804633
5-(1,3-benzodioxol-5-yloxy)-2-ethyl-2-(methylamino)pentanenitrile
CID 106804442
2-ethyl-5-phenoxy-2-(propan-2-ylamino)pentanenitrile
CID 106804585
5-(4-ethoxyphenoxy)-2-ethyl-2-(ethylamino)pentanenitrile
CID 106804498
2-(4-butan-2-ylphenoxy)-N-methylethanamine
CID 107664179
5-(2-ethoxyphenoxy)-2-ethyl-2-(methylamino)pentanenitrile
CID 106804515
3-(4-butan-2-ylphenoxy)-2-(methylamino)propanenitrile
CID 107667837
1-butan-2-yl-4-(3,3-dimethylbutoxy)benzene
CID 70947393
4-(4-butan-2-ylphenoxy)-2-(cyclopropylamino)-2-methylbutanenitrile
CID 107667842

Frequently Asked Questions

What is the IUPAC name of 5-(4-butan-2-ylphenoxy)-2-ethyl-2-(methylamino)pentanenitrile?
The IUPAC name of 5-(4-butan-2-ylphenoxy)-2-ethyl-2-(methylamino)pentanenitrile (CID 107667825) is 5-(4-butan-2-ylphenoxy)-2-ethyl-2-(methylamino)pentanenitrile.
What is the SMILES notation for 5-(4-butan-2-ylphenoxy)-2-ethyl-2-(methylamino)pentanenitrile?
The canonical SMILES for 5-(4-butan-2-ylphenoxy)-2-ethyl-2-(methylamino)pentanenitrile is CCC(C)c1ccc(OCCCC(C#N)(CC)NC)cc1.
What is the InChIKey of 5-(4-butan-2-ylphenoxy)-2-ethyl-2-(methylamino)pentanenitrile?
The InChIKey is MMTAANZAIUBINY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O/c1-5-15(3)16-8-10-17(11-9-16)21-13-7-12-18(6-2,14-19)20-4/h8-11,15,20H,5-7,12-13H2,1-4H3.
What are the key properties of 5-(4-butan-2-ylphenoxy)-2-ethyl-2-(methylamino)pentanenitrile?
5-(4-butan-2-ylphenoxy)-2-ethyl-2-(methylamino)pentanenitrile has a molecular weight of 288.44 g/mol, XLogP of 4.25, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-butan-2-ylphenoxy)-2-ethyl-2-(methylamino)pentanenitrile is sourced from PubChem (CID 107667825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).