5-(3-tert-butylphenoxy)-2-ethyl-2-(methylamino)pentanenitrile

C18H28N2O — CID 106804633

IUPAC5-(3-tert-butylphenoxy)-2-ethyl-2-(methylamino)pentanenitrile
SMILESCCC(C#N)(CCCOc1cccc(C(C)(C)C)c1)NC
InChIInChI=1S/C18H28N2O/c1-6-18(14-19,20-5)11-8-12-21-16-10-7-9-15(13-16)17(2,3)4/h7,9-10,13,20H,6,8,11-12H2,1-5H3
InChIKeyIJXGZPOFBSVMTG-UHFFFAOYSA-N
MW288.44 g/mol
LogP4.03
Rot. Bonds7

About 5-(3-tert-butylphenoxy)-2-ethyl-2-(methylamino)pentanenitrile

5-(3-tert-butylphenoxy)-2-ethyl-2-(methylamino)pentanenitrile (PubChem CID 106804633) has the molecular formula C18H28N2O and a molecular weight of 288.44 g/mol. Its IUPAC name is 5-(3-tert-butylphenoxy)-2-ethyl-2-(methylamino)pentanenitrile.

Molecular Properties

Compound Name5-(3-tert-butylphenoxy)-2-ethyl-2-(methylamino)pentanenitrile
PubChem CID106804633
Molecular FormulaC18H28N2O
Molecular Weight288.44 g/mol
Exact Mass288.22
IUPAC Name5-(3-tert-butylphenoxy)-2-ethyl-2-(methylamino)pentanenitrile
SMILESCCC(C#N)(CCCOc1cccc(C(C)(C)C)c1)NC
InChIInChI=1S/C18H28N2O/c1-6-18(14-19,20-5)11-8-12-21-16-10-7-9-15(13-16)17(2,3)4/h7,9-10,13,20H,6,8,11-12H2,1-5H3
InChIKeyIJXGZPOFBSVMTG-UHFFFAOYSA-N
XLogP4.03
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.44
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-(3-tert-butylphenoxy)-2-ethyl-2-(methylamino)pentanenitrile with MolForge

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

Launch Full Analysis

Related Compounds

5-(3-tert-butylphenoxy)-2,2-dimethylpentanenitrile
CID 65257601
2-ethyl-2-(methylamino)-5-(4-propoxyphenoxy)pentanenitrile
CID 106804620
6-(3-tert-butylphenoxy)-2,2-dimethylhexanenitrile
CID 106710429
5-(2,3-dimethylphenoxy)-2-ethyl-2-(methylamino)pentanenitrile
CID 106804519
5-(2-ethoxyphenoxy)-2-ethyl-2-(methylamino)pentanenitrile
CID 106804515
5-(1,3-benzodioxol-5-yloxy)-2-ethyl-2-(methylamino)pentanenitrile
CID 106804442
5-(4-butan-2-ylphenoxy)-2-ethyl-2-(methylamino)pentanenitrile
CID 107667825
2-ethyl-5-(3-methoxyphenoxy)-2-(propylamino)pentanenitrile
CID 106804523
2-ethyl-5-(3-methylphenoxy)-2-(propan-2-ylamino)pentanenitrile
CID 106804568
2-ethyl-5-phenoxy-2-(propan-2-ylamino)pentanenitrile
CID 106804585
2-ethyl-2-(methylamino)-5-(2,3,5,6-tetrafluorophenoxy)pentanenitrile
CID 106804976
4-(3-tert-butylphenoxy)-2-methylbutan-2-ol
CID 79359889

Frequently Asked Questions

What is the IUPAC name of 5-(3-tert-butylphenoxy)-2-ethyl-2-(methylamino)pentanenitrile?
The IUPAC name of 5-(3-tert-butylphenoxy)-2-ethyl-2-(methylamino)pentanenitrile (CID 106804633) is 5-(3-tert-butylphenoxy)-2-ethyl-2-(methylamino)pentanenitrile.
What is the SMILES notation for 5-(3-tert-butylphenoxy)-2-ethyl-2-(methylamino)pentanenitrile?
The canonical SMILES for 5-(3-tert-butylphenoxy)-2-ethyl-2-(methylamino)pentanenitrile is CCC(C#N)(CCCOc1cccc(C(C)(C)C)c1)NC.
What is the InChIKey of 5-(3-tert-butylphenoxy)-2-ethyl-2-(methylamino)pentanenitrile?
The InChIKey is IJXGZPOFBSVMTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O/c1-6-18(14-19,20-5)11-8-12-21-16-10-7-9-15(13-16)17(2,3)4/h7,9-10,13,20H,6,8,11-12H2,1-5H3.
What are the key properties of 5-(3-tert-butylphenoxy)-2-ethyl-2-(methylamino)pentanenitrile?
5-(3-tert-butylphenoxy)-2-ethyl-2-(methylamino)pentanenitrile has a molecular weight of 288.44 g/mol, XLogP of 4.03, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-tert-butylphenoxy)-2-ethyl-2-(methylamino)pentanenitrile is sourced from PubChem (CID 106804633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).