2-ethyl-5-phenoxy-2-(propan-2-ylamino)pentanenitrile

C16H24N2O — CID 106804585

IUPAC2-ethyl-5-phenoxy-2-(propan-2-ylamino)pentanenitrile
SMILESCCC(C#N)(CCCOc1ccccc1)NC(C)C
InChIInChI=1S/C16H24N2O/c1-4-16(13-17,18-14(2)3)11-8-12-19-15-9-6-5-7-10-15/h5-7,9-10,14,18H,4,8,11-12H2,1-3H3
InChIKeyJIJSQRPKBZKACI-UHFFFAOYSA-N
MW260.38 g/mol
LogP3.52
Rot. Bonds8

About 2-ethyl-5-phenoxy-2-(propan-2-ylamino)pentanenitrile

2-ethyl-5-phenoxy-2-(propan-2-ylamino)pentanenitrile (PubChem CID 106804585) has the molecular formula C16H24N2O and a molecular weight of 260.38 g/mol. Its IUPAC name is 2-ethyl-5-phenoxy-2-(propan-2-ylamino)pentanenitrile.

Molecular Properties

Compound Name2-ethyl-5-phenoxy-2-(propan-2-ylamino)pentanenitrile
PubChem CID106804585
Molecular FormulaC16H24N2O
Molecular Weight260.38 g/mol
Exact Mass260.19
IUPAC Name2-ethyl-5-phenoxy-2-(propan-2-ylamino)pentanenitrile
SMILESCCC(C#N)(CCCOc1ccccc1)NC(C)C
InChIInChI=1S/C16H24N2O/c1-4-16(13-17,18-14(2)3)11-8-12-19-15-9-6-5-7-10-15/h5-7,9-10,14,18H,4,8,11-12H2,1-3H3
InChIKeyJIJSQRPKBZKACI-UHFFFAOYSA-N
XLogP3.52
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.38
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-ethyl-5-phenoxy-2-(propan-2-ylamino)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

2-ethyl-5-(3-methylphenoxy)-2-(propan-2-ylamino)pentanenitrile
CID 106804568
5-(2,6-dimethylphenoxy)-2-ethyl-2-(propan-2-ylamino)pentanenitrile
CID 106804494
5-(2,5-difluorophenoxy)-2-ethyl-2-(propan-2-ylamino)pentanenitrile
CID 106804787
2,2-diethyl-5-phenoxypentanenitrile
CID 82138632
2-ethyl-2-(propan-2-ylamino)-5-(4,4,4-trifluorobutoxy)pentanenitrile
CID 106804907
2-ethyl-2-(methylamino)-5-(4-propoxyphenoxy)pentanenitrile
CID 106804620
5-(4-butan-2-ylphenoxy)-2-ethyl-2-(methylamino)pentanenitrile
CID 107667825
5-(4-ethoxyphenoxy)-2-ethyl-2-(ethylamino)pentanenitrile
CID 106804498
5-(3-tert-butylphenoxy)-2-ethyl-2-(methylamino)pentanenitrile
CID 106804633
2-ethyl-5-(3-methylphenyl)sulfanyl-2-(propan-2-ylamino)pentanenitrile
CID 106805276
2-ethyl-5-[ethyl(methyl)amino]-2-(propan-2-ylamino)pentanenitrile
CID 106802964
2-ethyl-5-(3-methoxyphenoxy)-2-(propylamino)pentanenitrile
CID 106804523

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-5-phenoxy-2-(propan-2-ylamino)pentanenitrile?
The IUPAC name of 2-ethyl-5-phenoxy-2-(propan-2-ylamino)pentanenitrile (CID 106804585) is 2-ethyl-5-phenoxy-2-(propan-2-ylamino)pentanenitrile.
What is the SMILES notation for 2-ethyl-5-phenoxy-2-(propan-2-ylamino)pentanenitrile?
The canonical SMILES for 2-ethyl-5-phenoxy-2-(propan-2-ylamino)pentanenitrile is CCC(C#N)(CCCOc1ccccc1)NC(C)C.
What is the InChIKey of 2-ethyl-5-phenoxy-2-(propan-2-ylamino)pentanenitrile?
The InChIKey is JIJSQRPKBZKACI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O/c1-4-16(13-17,18-14(2)3)11-8-12-19-15-9-6-5-7-10-15/h5-7,9-10,14,18H,4,8,11-12H2,1-3H3.
What are the key properties of 2-ethyl-5-phenoxy-2-(propan-2-ylamino)pentanenitrile?
2-ethyl-5-phenoxy-2-(propan-2-ylamino)pentanenitrile has a molecular weight of 260.38 g/mol, XLogP of 3.52, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-5-phenoxy-2-(propan-2-ylamino)pentanenitrile is sourced from PubChem (CID 106804585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).