2-cyclopropyl-3-(3,5-dimethylphenoxy)-2-(ethylamino)propanenitrile

C16H22N2O — CID 63907144

IUPAC2-cyclopropyl-3-(3,5-dimethylphenoxy)-2-(ethylamino)propanenitrile
SMILESCCNC(C#N)(COc1cc(C)cc(C)c1)C1CC1
InChIInChI=1S/C16H22N2O/c1-4-18-16(10-17,14-5-6-14)11-19-15-8-12(2)7-13(3)9-15/h7-9,14,18H,4-6,11H2,1-3H3
InChIKeyQOEAJVAZGBNDLZ-UHFFFAOYSA-N
MW258.36 g/mol
LogP2.96
Rot. Bonds6

About 2-cyclopropyl-3-(3,5-dimethylphenoxy)-2-(ethylamino)propanenitrile

2-cyclopropyl-3-(3,5-dimethylphenoxy)-2-(ethylamino)propanenitrile (PubChem CID 63907144) has the molecular formula C16H22N2O and a molecular weight of 258.36 g/mol. Its IUPAC name is 2-cyclopropyl-3-(3,5-dimethylphenoxy)-2-(ethylamino)propanenitrile.

Molecular Properties

Compound Name2-cyclopropyl-3-(3,5-dimethylphenoxy)-2-(ethylamino)propanenitrile
PubChem CID63907144
Molecular FormulaC16H22N2O
Molecular Weight258.36 g/mol
Exact Mass258.17
IUPAC Name2-cyclopropyl-3-(3,5-dimethylphenoxy)-2-(ethylamino)propanenitrile
SMILESCCNC(C#N)(COc1cc(C)cc(C)c1)C1CC1
InChIInChI=1S/C16H22N2O/c1-4-18-16(10-17,14-5-6-14)11-19-15-8-12(2)7-13(3)9-15/h7-9,14,18H,4-6,11H2,1-3H3
InChIKeyQOEAJVAZGBNDLZ-UHFFFAOYSA-N
XLogP2.96
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-3-(3,5-dimethylphenoxy)-2-(ethylamino)propanenitrile?
The IUPAC name of 2-cyclopropyl-3-(3,5-dimethylphenoxy)-2-(ethylamino)propanenitrile (CID 63907144) is 2-cyclopropyl-3-(3,5-dimethylphenoxy)-2-(ethylamino)propanenitrile.
What is the SMILES notation for 2-cyclopropyl-3-(3,5-dimethylphenoxy)-2-(ethylamino)propanenitrile?
The canonical SMILES for 2-cyclopropyl-3-(3,5-dimethylphenoxy)-2-(ethylamino)propanenitrile is CCNC(C#N)(COc1cc(C)cc(C)c1)C1CC1.
What is the InChIKey of 2-cyclopropyl-3-(3,5-dimethylphenoxy)-2-(ethylamino)propanenitrile?
The InChIKey is QOEAJVAZGBNDLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O/c1-4-18-16(10-17,14-5-6-14)11-19-15-8-12(2)7-13(3)9-15/h7-9,14,18H,4-6,11H2,1-3H3.
What are the key properties of 2-cyclopropyl-3-(3,5-dimethylphenoxy)-2-(ethylamino)propanenitrile?
2-cyclopropyl-3-(3,5-dimethylphenoxy)-2-(ethylamino)propanenitrile has a molecular weight of 258.36 g/mol, XLogP of 2.96, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-3-(3,5-dimethylphenoxy)-2-(ethylamino)propanenitrile is sourced from PubChem (CID 63907144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).