2-ethyl-5-(3-methoxyphenoxy)-2-(propylamino)pentanenitrile

C17H26N2O2 — CID 106804523

IUPAC2-ethyl-5-(3-methoxyphenoxy)-2-(propylamino)pentanenitrile
SMILESCCCNC(C#N)(CC)CCCOc1cccc(OC)c1
InChIInChI=1S/C17H26N2O2/c1-4-11-19-17(5-2,14-18)10-7-12-21-16-9-6-8-15(13-16)20-3/h6,8-9,13,19H,4-5,7,10-12H2,1-3H3
InChIKeyKBSURSZIGTWBMG-UHFFFAOYSA-N
MW290.41 g/mol
LogP3.53
Rot. Bonds10

About 2-ethyl-5-(3-methoxyphenoxy)-2-(propylamino)pentanenitrile

2-ethyl-5-(3-methoxyphenoxy)-2-(propylamino)pentanenitrile (PubChem CID 106804523) has the molecular formula C17H26N2O2 and a molecular weight of 290.41 g/mol. Its IUPAC name is 2-ethyl-5-(3-methoxyphenoxy)-2-(propylamino)pentanenitrile.

Molecular Properties

Compound Name2-ethyl-5-(3-methoxyphenoxy)-2-(propylamino)pentanenitrile
PubChem CID106804523
Molecular FormulaC17H26N2O2
Molecular Weight290.41 g/mol
Exact Mass290.20
IUPAC Name2-ethyl-5-(3-methoxyphenoxy)-2-(propylamino)pentanenitrile
SMILESCCCNC(C#N)(CC)CCCOc1cccc(OC)c1
InChIInChI=1S/C17H26N2O2/c1-4-11-19-17(5-2,14-18)10-7-12-21-16-9-6-8-15(13-16)20-3/h6,8-9,13,19H,4-5,7,10-12H2,1-3H3
InChIKeyKBSURSZIGTWBMG-UHFFFAOYSA-N
XLogP3.53
TPSA54.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.41
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(3-tert-butylphenoxy)-2-ethyl-2-(methylamino)pentanenitrile
CID 106804633
5-(4-ethoxyphenoxy)-2-ethyl-2-(ethylamino)pentanenitrile
CID 106804498
2-ethyl-5-[3-(2-methoxyethoxy)propoxy]-2-(propylamino)pentanenitrile
CID 106804978
4-(3-methoxyphenoxy)-2-(propylamino)butanenitrile
CID 55144295
2-ethyl-5-(3-methylphenoxy)-2-(propan-2-ylamino)pentanenitrile
CID 106804568
2-ethyl-5-(2-methylbutan-2-yloxy)-2-(propylamino)pentanenitrile
CID 106804355
2-ethyl-5-heptoxy-2-(propylamino)pentanenitrile
CID 106804327
2-ethyl-2-(3-methoxyanilino)pentanenitrile
CID 114079942
2-ethyl-2-(methylamino)-5-(4-propoxyphenoxy)pentanenitrile
CID 106804620
2-ethyl-5-phenoxy-2-(propan-2-ylamino)pentanenitrile
CID 106804585
N-butyl-5-(3-methoxyphenoxy)pentan-1-amine
CID 2247389
2-ethyl-5-(3-fluorophenoxy)-2-(propylamino)pentan-1-ol
CID 106810534

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-5-(3-methoxyphenoxy)-2-(propylamino)pentanenitrile?
The IUPAC name of 2-ethyl-5-(3-methoxyphenoxy)-2-(propylamino)pentanenitrile (CID 106804523) is 2-ethyl-5-(3-methoxyphenoxy)-2-(propylamino)pentanenitrile.
What is the SMILES notation for 2-ethyl-5-(3-methoxyphenoxy)-2-(propylamino)pentanenitrile?
The canonical SMILES for 2-ethyl-5-(3-methoxyphenoxy)-2-(propylamino)pentanenitrile is CCCNC(C#N)(CC)CCCOc1cccc(OC)c1.
What is the InChIKey of 2-ethyl-5-(3-methoxyphenoxy)-2-(propylamino)pentanenitrile?
The InChIKey is KBSURSZIGTWBMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O2/c1-4-11-19-17(5-2,14-18)10-7-12-21-16-9-6-8-15(13-16)20-3/h6,8-9,13,19H,4-5,7,10-12H2,1-3H3.
What are the key properties of 2-ethyl-5-(3-methoxyphenoxy)-2-(propylamino)pentanenitrile?
2-ethyl-5-(3-methoxyphenoxy)-2-(propylamino)pentanenitrile has a molecular weight of 290.41 g/mol, XLogP of 3.53, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-5-(3-methoxyphenoxy)-2-(propylamino)pentanenitrile is sourced from PubChem (CID 106804523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).