2-ethyl-5-(3-methylphenoxy)-2-(propan-2-ylamino)pentanenitrile

C17H26N2O — CID 106804568

IUPAC2-ethyl-5-(3-methylphenoxy)-2-(propan-2-ylamino)pentanenitrile
SMILESCCC(C#N)(CCCOc1cccc(C)c1)NC(C)C
InChIInChI=1S/C17H26N2O/c1-5-17(13-18,19-14(2)3)10-7-11-20-16-9-6-8-15(4)12-16/h6,8-9,12,14,19H,5,7,10-11H2,1-4H3
InChIKeyNSZXSEUMEXJEKW-UHFFFAOYSA-N
MW274.41 g/mol
LogP3.82
Rot. Bonds8

About 2-ethyl-5-(3-methylphenoxy)-2-(propan-2-ylamino)pentanenitrile

2-ethyl-5-(3-methylphenoxy)-2-(propan-2-ylamino)pentanenitrile (PubChem CID 106804568) has the molecular formula C17H26N2O and a molecular weight of 274.41 g/mol. Its IUPAC name is 2-ethyl-5-(3-methylphenoxy)-2-(propan-2-ylamino)pentanenitrile.

Molecular Properties

Compound Name2-ethyl-5-(3-methylphenoxy)-2-(propan-2-ylamino)pentanenitrile
PubChem CID106804568
Molecular FormulaC17H26N2O
Molecular Weight274.41 g/mol
Exact Mass274.20
IUPAC Name2-ethyl-5-(3-methylphenoxy)-2-(propan-2-ylamino)pentanenitrile
SMILESCCC(C#N)(CCCOc1cccc(C)c1)NC(C)C
InChIInChI=1S/C17H26N2O/c1-5-17(13-18,19-14(2)3)10-7-11-20-16-9-6-8-15(4)12-16/h6,8-9,12,14,19H,5,7,10-11H2,1-4H3
InChIKeyNSZXSEUMEXJEKW-UHFFFAOYSA-N
XLogP3.82
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.41
LogP ≤ 53.82
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

2-ethyl-5-phenoxy-2-(propan-2-ylamino)pentanenitrile
CID 106804585
5-(2,6-dimethylphenoxy)-2-ethyl-2-(propan-2-ylamino)pentanenitrile
CID 106804494
2-ethyl-5-(3-methylphenyl)sulfanyl-2-(propan-2-ylamino)pentanenitrile
CID 106805276
2,2-dimethyl-5-(3-methylphenoxy)pentanenitrile
CID 65255390
5-(3-tert-butylphenoxy)-2-ethyl-2-(methylamino)pentanenitrile
CID 106804633
2,2-dimethyl-4-(3-methylphenoxy)butanenitrile
CID 65251929
2-ethyl-5-(3-methoxyphenoxy)-2-(propylamino)pentanenitrile
CID 106804523
4-[3-(3-methylphenoxy)propoxy]benzonitrile
CID 43213922
1-methyl-3-[4-(3-methylphenoxy)butoxy]benzene
CID 2237989
2-ethyl-2-(propan-2-ylamino)-5-(4,4,4-trifluorobutoxy)pentanenitrile
CID 106804907
1-methyl-3-[6-(3-methylphenoxy)hexoxy]benzene
CID 2304788
2-ethyl-5-[ethyl(methyl)amino]-2-(propan-2-ylamino)pentanenitrile
CID 106802964

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-5-(3-methylphenoxy)-2-(propan-2-ylamino)pentanenitrile?
The IUPAC name of 2-ethyl-5-(3-methylphenoxy)-2-(propan-2-ylamino)pentanenitrile (CID 106804568) is 2-ethyl-5-(3-methylphenoxy)-2-(propan-2-ylamino)pentanenitrile.
What is the SMILES notation for 2-ethyl-5-(3-methylphenoxy)-2-(propan-2-ylamino)pentanenitrile?
The canonical SMILES for 2-ethyl-5-(3-methylphenoxy)-2-(propan-2-ylamino)pentanenitrile is CCC(C#N)(CCCOc1cccc(C)c1)NC(C)C.
What is the InChIKey of 2-ethyl-5-(3-methylphenoxy)-2-(propan-2-ylamino)pentanenitrile?
The InChIKey is NSZXSEUMEXJEKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O/c1-5-17(13-18,19-14(2)3)10-7-11-20-16-9-6-8-15(4)12-16/h6,8-9,12,14,19H,5,7,10-11H2,1-4H3.
What are the key properties of 2-ethyl-5-(3-methylphenoxy)-2-(propan-2-ylamino)pentanenitrile?
2-ethyl-5-(3-methylphenoxy)-2-(propan-2-ylamino)pentanenitrile has a molecular weight of 274.41 g/mol, XLogP of 3.82, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-5-(3-methylphenoxy)-2-(propan-2-ylamino)pentanenitrile is sourced from PubChem (CID 106804568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).