2-cyclopropyl-2-(propylamino)-3-(2,4,6-trimethylphenoxy)propanenitrile

C18H26N2O — CID 63906313

IUPAC2-cyclopropyl-2-(propylamino)-3-(2,4,6-trimethylphenoxy)propanenitrile
SMILESCCCNC(C#N)(COc1c(C)cc(C)cc1C)C1CC1
InChIInChI=1S/C18H26N2O/c1-5-8-20-18(11-19,16-6-7-16)12-21-17-14(3)9-13(2)10-15(17)4/h9-10,16,20H,5-8,12H2,1-4H3
InChIKeyHUUKHBPEBJAMJT-UHFFFAOYSA-N
MW286.42 g/mol
LogP3.66
Rot. Bonds7

About 2-cyclopropyl-2-(propylamino)-3-(2,4,6-trimethylphenoxy)propanenitrile

2-cyclopropyl-2-(propylamino)-3-(2,4,6-trimethylphenoxy)propanenitrile (PubChem CID 63906313) has the molecular formula C18H26N2O and a molecular weight of 286.42 g/mol. Its IUPAC name is 2-cyclopropyl-2-(propylamino)-3-(2,4,6-trimethylphenoxy)propanenitrile.

Molecular Properties

Compound Name2-cyclopropyl-2-(propylamino)-3-(2,4,6-trimethylphenoxy)propanenitrile
PubChem CID63906313
Molecular FormulaC18H26N2O
Molecular Weight286.42 g/mol
Exact Mass286.20
IUPAC Name2-cyclopropyl-2-(propylamino)-3-(2,4,6-trimethylphenoxy)propanenitrile
SMILESCCCNC(C#N)(COc1c(C)cc(C)cc1C)C1CC1
InChIInChI=1S/C18H26N2O/c1-5-8-20-18(11-19,16-6-7-16)12-21-17-14(3)9-13(2)10-15(17)4/h9-10,16,20H,5-8,12H2,1-4H3
InChIKeyHUUKHBPEBJAMJT-UHFFFAOYSA-N
XLogP3.66
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.42
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-2-(propylamino)-3-(2,4,6-trimethylphenoxy)propanenitrile?
The IUPAC name of 2-cyclopropyl-2-(propylamino)-3-(2,4,6-trimethylphenoxy)propanenitrile (CID 63906313) is 2-cyclopropyl-2-(propylamino)-3-(2,4,6-trimethylphenoxy)propanenitrile.
What is the SMILES notation for 2-cyclopropyl-2-(propylamino)-3-(2,4,6-trimethylphenoxy)propanenitrile?
The canonical SMILES for 2-cyclopropyl-2-(propylamino)-3-(2,4,6-trimethylphenoxy)propanenitrile is CCCNC(C#N)(COc1c(C)cc(C)cc1C)C1CC1.
What is the InChIKey of 2-cyclopropyl-2-(propylamino)-3-(2,4,6-trimethylphenoxy)propanenitrile?
The InChIKey is HUUKHBPEBJAMJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O/c1-5-8-20-18(11-19,16-6-7-16)12-21-17-14(3)9-13(2)10-15(17)4/h9-10,16,20H,5-8,12H2,1-4H3.
What are the key properties of 2-cyclopropyl-2-(propylamino)-3-(2,4,6-trimethylphenoxy)propanenitrile?
2-cyclopropyl-2-(propylamino)-3-(2,4,6-trimethylphenoxy)propanenitrile has a molecular weight of 286.42 g/mol, XLogP of 3.66, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-2-(propylamino)-3-(2,4,6-trimethylphenoxy)propanenitrile is sourced from PubChem (CID 63906313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).