4-(2-methyl-5-propan-2-ylphenoxy)-2-(propan-2-ylamino)butanenitrile

C17H26N2O — CID 63029815

IUPAC4-(2-methyl-5-propan-2-ylphenoxy)-2-(propan-2-ylamino)butanenitrile
SMILESCc1ccc(C(C)C)cc1OCCC(C#N)NC(C)C
InChIInChI=1S/C17H26N2O/c1-12(2)15-7-6-14(5)17(10-15)20-9-8-16(11-18)19-13(3)4/h6-7,10,12-13,16,19H,8-9H2,1-5H3
InChIKeyRJGHROUQRCWMKN-UHFFFAOYSA-N
MW274.41 g/mol
LogP3.78
Rot. Bonds7

About 4-(2-methyl-5-propan-2-ylphenoxy)-2-(propan-2-ylamino)butanenitrile

4-(2-methyl-5-propan-2-ylphenoxy)-2-(propan-2-ylamino)butanenitrile (PubChem CID 63029815) has the molecular formula C17H26N2O and a molecular weight of 274.41 g/mol. Its IUPAC name is 4-(2-methyl-5-propan-2-ylphenoxy)-2-(propan-2-ylamino)butanenitrile.

Molecular Properties

Compound Name4-(2-methyl-5-propan-2-ylphenoxy)-2-(propan-2-ylamino)butanenitrile
PubChem CID63029815
Molecular FormulaC17H26N2O
Molecular Weight274.41 g/mol
Exact Mass274.20
IUPAC Name4-(2-methyl-5-propan-2-ylphenoxy)-2-(propan-2-ylamino)butanenitrile
SMILESCc1ccc(C(C)C)cc1OCCC(C#N)NC(C)C
InChIInChI=1S/C17H26N2O/c1-12(2)15-7-6-14(5)17(10-15)20-9-8-16(11-18)19-13(3)4/h6-7,10,12-13,16,19H,8-9H2,1-5H3
InChIKeyRJGHROUQRCWMKN-UHFFFAOYSA-N
XLogP3.78
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.41
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(2-methyl-5-propan-2-ylphenoxy)-2-(propan-2-ylamino)butanenitrile?
The IUPAC name of 4-(2-methyl-5-propan-2-ylphenoxy)-2-(propan-2-ylamino)butanenitrile (CID 63029815) is 4-(2-methyl-5-propan-2-ylphenoxy)-2-(propan-2-ylamino)butanenitrile.
What is the SMILES notation for 4-(2-methyl-5-propan-2-ylphenoxy)-2-(propan-2-ylamino)butanenitrile?
The canonical SMILES for 4-(2-methyl-5-propan-2-ylphenoxy)-2-(propan-2-ylamino)butanenitrile is Cc1ccc(C(C)C)cc1OCCC(C#N)NC(C)C.
What is the InChIKey of 4-(2-methyl-5-propan-2-ylphenoxy)-2-(propan-2-ylamino)butanenitrile?
The InChIKey is RJGHROUQRCWMKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O/c1-12(2)15-7-6-14(5)17(10-15)20-9-8-16(11-18)19-13(3)4/h6-7,10,12-13,16,19H,8-9H2,1-5H3.
What are the key properties of 4-(2-methyl-5-propan-2-ylphenoxy)-2-(propan-2-ylamino)butanenitrile?
4-(2-methyl-5-propan-2-ylphenoxy)-2-(propan-2-ylamino)butanenitrile has a molecular weight of 274.41 g/mol, XLogP of 3.78, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methyl-5-propan-2-ylphenoxy)-2-(propan-2-ylamino)butanenitrile is sourced from PubChem (CID 63029815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).