2-ethyl-2-(methylamino)-5-(4-methylsulfonylphenoxy)pentanenitrile

C15H22N2O3S — CID 106804660

IUPAC2-ethyl-2-(methylamino)-5-(4-methylsulfonylphenoxy)pentanenitrile
SMILESCCC(C#N)(CCCOc1ccc(S(C)(=O)=O)cc1)NC
InChIInChI=1S/C15H22N2O3S/c1-4-15(12-16,17-2)10-5-11-20-13-6-8-14(9-7-13)21(3,18)19/h6-9,17H,4-5,10-11H2,1-3H3
InChIKeyDDJNYJJVJUPMSN-UHFFFAOYSA-N
MW310.42 g/mol
LogP2.14
Rot. Bonds8

About 2-ethyl-2-(methylamino)-5-(4-methylsulfonylphenoxy)pentanenitrile

2-ethyl-2-(methylamino)-5-(4-methylsulfonylphenoxy)pentanenitrile (PubChem CID 106804660) has the molecular formula C15H22N2O3S and a molecular weight of 310.42 g/mol. Its IUPAC name is 2-ethyl-2-(methylamino)-5-(4-methylsulfonylphenoxy)pentanenitrile.

Molecular Properties

Compound Name2-ethyl-2-(methylamino)-5-(4-methylsulfonylphenoxy)pentanenitrile
PubChem CID106804660
Molecular FormulaC15H22N2O3S
Molecular Weight310.42 g/mol
Exact Mass310.14
IUPAC Name2-ethyl-2-(methylamino)-5-(4-methylsulfonylphenoxy)pentanenitrile
SMILESCCC(C#N)(CCCOc1ccc(S(C)(=O)=O)cc1)NC
InChIInChI=1S/C15H22N2O3S/c1-4-15(12-16,17-2)10-5-11-20-13-6-8-14(9-7-13)21(3,18)19/h6-9,17H,4-5,10-11H2,1-3H3
InChIKeyDDJNYJJVJUPMSN-UHFFFAOYSA-N
XLogP2.14
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-ethyl-2-(methylamino)-5-(4-methylsulfonylphenoxy)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-2-(methylamino)-5-(4-propoxyphenoxy)pentanenitrile
CID 106804620
5-(4-butan-2-ylphenoxy)-2-ethyl-2-(methylamino)pentanenitrile
CID 107667825
5-(3-tert-butylphenoxy)-2-ethyl-2-(methylamino)pentanenitrile
CID 106804633
5-(1,3-benzodioxol-5-yloxy)-2-ethyl-2-(methylamino)pentanenitrile
CID 106804442
5-(4-ethoxyphenoxy)-2-ethyl-2-(ethylamino)pentanenitrile
CID 106804498
5-(2,3-dimethylphenoxy)-2-ethyl-2-(methylamino)pentanenitrile
CID 106804519
5-(2-ethoxyphenoxy)-2-ethyl-2-(methylamino)pentanenitrile
CID 106804515
2-ethyl-2-(methylamino)-5-(2,3,5,6-tetrafluorophenoxy)pentanenitrile
CID 106804976
2-ethyl-2-(methylamino)-5-(4-methyl-2-nitrophenoxy)pentanenitrile
CID 106804713
N-ethyl-3-(4-methylsulfonylphenoxy)propan-1-amine
CID 43807218
2,2-dimethyl-5-(4-methylsulfonylphenoxy)pentanoic acid
CID 65259917
2-ethyl-5-phenoxy-2-(propan-2-ylamino)pentanenitrile
CID 106804585

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-(methylamino)-5-(4-methylsulfonylphenoxy)pentanenitrile?
The IUPAC name of 2-ethyl-2-(methylamino)-5-(4-methylsulfonylphenoxy)pentanenitrile (CID 106804660) is 2-ethyl-2-(methylamino)-5-(4-methylsulfonylphenoxy)pentanenitrile.
What is the SMILES notation for 2-ethyl-2-(methylamino)-5-(4-methylsulfonylphenoxy)pentanenitrile?
The canonical SMILES for 2-ethyl-2-(methylamino)-5-(4-methylsulfonylphenoxy)pentanenitrile is CCC(C#N)(CCCOc1ccc(S(C)(=O)=O)cc1)NC.
What is the InChIKey of 2-ethyl-2-(methylamino)-5-(4-methylsulfonylphenoxy)pentanenitrile?
The InChIKey is DDJNYJJVJUPMSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3S/c1-4-15(12-16,17-2)10-5-11-20-13-6-8-14(9-7-13)21(3,18)19/h6-9,17H,4-5,10-11H2,1-3H3.
What are the key properties of 2-ethyl-2-(methylamino)-5-(4-methylsulfonylphenoxy)pentanenitrile?
2-ethyl-2-(methylamino)-5-(4-methylsulfonylphenoxy)pentanenitrile has a molecular weight of 310.42 g/mol, XLogP of 2.14, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-(methylamino)-5-(4-methylsulfonylphenoxy)pentanenitrile is sourced from PubChem (CID 106804660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).