5-(2,6-dimethylphenoxy)-2-ethyl-2-(propan-2-ylamino)pentanenitrile

C18H28N2O — CID 106804494

IUPAC5-(2,6-dimethylphenoxy)-2-ethyl-2-(propan-2-ylamino)pentanenitrile
SMILESCCC(C#N)(CCCOc1c(C)cccc1C)NC(C)C
InChIInChI=1S/C18H28N2O/c1-6-18(13-19,20-14(2)3)11-8-12-21-17-15(4)9-7-10-16(17)5/h7,9-10,14,20H,6,8,11-12H2,1-5H3
InChIKeyZCXQHTFBGDGLSG-UHFFFAOYSA-N
MW288.44 g/mol
LogP4.13
Rot. Bonds8

About 5-(2,6-dimethylphenoxy)-2-ethyl-2-(propan-2-ylamino)pentanenitrile

5-(2,6-dimethylphenoxy)-2-ethyl-2-(propan-2-ylamino)pentanenitrile (PubChem CID 106804494) has the molecular formula C18H28N2O and a molecular weight of 288.44 g/mol. Its IUPAC name is 5-(2,6-dimethylphenoxy)-2-ethyl-2-(propan-2-ylamino)pentanenitrile.

Molecular Properties

Compound Name5-(2,6-dimethylphenoxy)-2-ethyl-2-(propan-2-ylamino)pentanenitrile
PubChem CID106804494
Molecular FormulaC18H28N2O
Molecular Weight288.44 g/mol
Exact Mass288.22
IUPAC Name5-(2,6-dimethylphenoxy)-2-ethyl-2-(propan-2-ylamino)pentanenitrile
SMILESCCC(C#N)(CCCOc1c(C)cccc1C)NC(C)C
InChIInChI=1S/C18H28N2O/c1-6-18(13-19,20-14(2)3)11-8-12-21-17-15(4)9-7-10-16(17)5/h7,9-10,14,20H,6,8,11-12H2,1-5H3
InChIKeyZCXQHTFBGDGLSG-UHFFFAOYSA-N
XLogP4.13
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.44
LogP ≤ 54.13
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-(3-methylphenoxy)-2-(propan-2-ylamino)pentanenitrile
CID 106804568
2-ethyl-5-phenoxy-2-(propan-2-ylamino)pentanenitrile
CID 106804585
5-(2,5-difluorophenoxy)-2-ethyl-2-(propan-2-ylamino)pentanenitrile
CID 106804787
2-ethyl-5-(3-methylphenyl)sulfanyl-2-(propan-2-ylamino)pentanenitrile
CID 106805276
2-ethyl-2-(ethylamino)-5-(2,3,6-trimethylphenoxy)pentanenitrile
CID 106804621
2-ethyl-2-(propan-2-ylamino)-5-(4,4,4-trifluorobutoxy)pentanenitrile
CID 106804907
5-(2,3-dimethylphenoxy)-2-ethyl-2-(methylamino)pentanenitrile
CID 106804519
2-ethyl-5-[ethyl(methyl)amino]-2-(propan-2-ylamino)pentanenitrile
CID 106802964
2-ethyl-5-[ethyl(propan-2-yl)amino]-2-(propan-2-ylamino)pentanenitrile
CID 106802974
2-ethyl-2-(methylamino)-5-(2,3,5,6-tetrafluorophenoxy)pentanenitrile
CID 106804976
2-ethyl-5-[methyl(2-propan-2-yloxyethyl)amino]-2-(propan-2-ylamino)pentanenitrile
CID 106803901
2-ethyl-5-(2-hydroxyethylsulfanyl)-2-(propan-2-ylamino)pentanenitrile
CID 106805056

Frequently Asked Questions

What is the IUPAC name of 5-(2,6-dimethylphenoxy)-2-ethyl-2-(propan-2-ylamino)pentanenitrile?
The IUPAC name of 5-(2,6-dimethylphenoxy)-2-ethyl-2-(propan-2-ylamino)pentanenitrile (CID 106804494) is 5-(2,6-dimethylphenoxy)-2-ethyl-2-(propan-2-ylamino)pentanenitrile.
What is the SMILES notation for 5-(2,6-dimethylphenoxy)-2-ethyl-2-(propan-2-ylamino)pentanenitrile?
The canonical SMILES for 5-(2,6-dimethylphenoxy)-2-ethyl-2-(propan-2-ylamino)pentanenitrile is CCC(C#N)(CCCOc1c(C)cccc1C)NC(C)C.
What is the InChIKey of 5-(2,6-dimethylphenoxy)-2-ethyl-2-(propan-2-ylamino)pentanenitrile?
The InChIKey is ZCXQHTFBGDGLSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O/c1-6-18(13-19,20-14(2)3)11-8-12-21-17-15(4)9-7-10-16(17)5/h7,9-10,14,20H,6,8,11-12H2,1-5H3.
What are the key properties of 5-(2,6-dimethylphenoxy)-2-ethyl-2-(propan-2-ylamino)pentanenitrile?
5-(2,6-dimethylphenoxy)-2-ethyl-2-(propan-2-ylamino)pentanenitrile has a molecular weight of 288.44 g/mol, XLogP of 4.13, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,6-dimethylphenoxy)-2-ethyl-2-(propan-2-ylamino)pentanenitrile is sourced from PubChem (CID 106804494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).