5-(2,3-dimethylphenoxy)-2-ethyl-2-(methylamino)pentanenitrile

C16H24N2O — CID 106804519

IUPAC5-(2,3-dimethylphenoxy)-2-ethyl-2-(methylamino)pentanenitrile
SMILESCCC(C#N)(CCCOc1cccc(C)c1C)NC
InChIInChI=1S/C16H24N2O/c1-5-16(12-17,18-4)10-7-11-19-15-9-6-8-13(2)14(15)3/h6,8-9,18H,5,7,10-11H2,1-4H3
InChIKeyPHXDCSGNTJWGJS-UHFFFAOYSA-N
MW260.38 g/mol
LogP3.35
Rot. Bonds7

About 5-(2,3-dimethylphenoxy)-2-ethyl-2-(methylamino)pentanenitrile

5-(2,3-dimethylphenoxy)-2-ethyl-2-(methylamino)pentanenitrile (PubChem CID 106804519) has the molecular formula C16H24N2O and a molecular weight of 260.38 g/mol. Its IUPAC name is 5-(2,3-dimethylphenoxy)-2-ethyl-2-(methylamino)pentanenitrile.

Molecular Properties

Compound Name5-(2,3-dimethylphenoxy)-2-ethyl-2-(methylamino)pentanenitrile
PubChem CID106804519
Molecular FormulaC16H24N2O
Molecular Weight260.38 g/mol
Exact Mass260.19
IUPAC Name5-(2,3-dimethylphenoxy)-2-ethyl-2-(methylamino)pentanenitrile
SMILESCCC(C#N)(CCCOc1cccc(C)c1C)NC
InChIInChI=1S/C16H24N2O/c1-5-16(12-17,18-4)10-7-11-19-15-9-6-8-13(2)14(15)3/h6,8-9,18H,5,7,10-11H2,1-4H3
InChIKeyPHXDCSGNTJWGJS-UHFFFAOYSA-N
XLogP3.35
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.38
LogP ≤ 53.35
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

5-(2-ethoxyphenoxy)-2-ethyl-2-(methylamino)pentanenitrile
CID 106804515
5-(3-tert-butylphenoxy)-2-ethyl-2-(methylamino)pentanenitrile
CID 106804633
2-ethyl-2-(methylamino)-5-(4-propoxyphenoxy)pentanenitrile
CID 106804620
5-(2,3-dimethylphenoxy)-2-methyl-2-phenylpentanenitrile
CID 82137408
2-ethyl-2-(methylamino)-5-(4-methyl-2-nitrophenoxy)pentanenitrile
CID 106804713
2-ethyl-2-(methylamino)-5-(4-methylsulfonylphenoxy)pentanenitrile
CID 106804660
2-ethyl-2-(methylamino)-5-(2,3,5,6-tetrafluorophenoxy)pentanenitrile
CID 106804976
2-amino-2-ethyl-5-(2-methylphenoxy)pentanenitrile
CID 106804572
5-(2,6-dimethylphenoxy)-2-ethyl-2-(propan-2-ylamino)pentanenitrile
CID 106804494
2-ethyl-2-(ethylamino)-5-(2,3,6-trimethylphenoxy)pentanenitrile
CID 106804621
2-ethyl-2-(methylamino)-5-(3-methylphenyl)sulfanylpentanenitrile
CID 106805278
5-(4-butan-2-ylphenoxy)-2-ethyl-2-(methylamino)pentanenitrile
CID 107667825

Frequently Asked Questions

What is the IUPAC name of 5-(2,3-dimethylphenoxy)-2-ethyl-2-(methylamino)pentanenitrile?
The IUPAC name of 5-(2,3-dimethylphenoxy)-2-ethyl-2-(methylamino)pentanenitrile (CID 106804519) is 5-(2,3-dimethylphenoxy)-2-ethyl-2-(methylamino)pentanenitrile.
What is the SMILES notation for 5-(2,3-dimethylphenoxy)-2-ethyl-2-(methylamino)pentanenitrile?
The canonical SMILES for 5-(2,3-dimethylphenoxy)-2-ethyl-2-(methylamino)pentanenitrile is CCC(C#N)(CCCOc1cccc(C)c1C)NC.
What is the InChIKey of 5-(2,3-dimethylphenoxy)-2-ethyl-2-(methylamino)pentanenitrile?
The InChIKey is PHXDCSGNTJWGJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O/c1-5-16(12-17,18-4)10-7-11-19-15-9-6-8-13(2)14(15)3/h6,8-9,18H,5,7,10-11H2,1-4H3.
What are the key properties of 5-(2,3-dimethylphenoxy)-2-ethyl-2-(methylamino)pentanenitrile?
5-(2,3-dimethylphenoxy)-2-ethyl-2-(methylamino)pentanenitrile has a molecular weight of 260.38 g/mol, XLogP of 3.35, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,3-dimethylphenoxy)-2-ethyl-2-(methylamino)pentanenitrile is sourced from PubChem (CID 106804519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).