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

C14H20N2O — CID 65217300

IUPAC2-(4-amino-5-methyl-2-propan-2-ylphenoxy)butanenitrile
SMILESCCC(C#N)Oc1cc(C)c(N)cc1C(C)C
InChIInChI=1S/C14H20N2O/c1-5-11(8-15)17-14-6-10(4)13(16)7-12(14)9(2)3/h6-7,9,11H,5,16H2,1-4H3
InChIKeyKWPOPYAGQDAXDZ-UHFFFAOYSA-N
MW232.33 g/mol
LogP3.38
Rot. Bonds4

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

2-(4-amino-5-methyl-2-propan-2-ylphenoxy)butanenitrile (PubChem CID 65217300) has the molecular formula C14H20N2O and a molecular weight of 232.33 g/mol. Its IUPAC name is 2-(4-amino-5-methyl-2-propan-2-ylphenoxy)butanenitrile.

Molecular Properties

Compound Name2-(4-amino-5-methyl-2-propan-2-ylphenoxy)butanenitrile
PubChem CID65217300
Molecular FormulaC14H20N2O
Molecular Weight232.33 g/mol
Exact Mass232.16
IUPAC Name2-(4-amino-5-methyl-2-propan-2-ylphenoxy)butanenitrile
SMILESCCC(C#N)Oc1cc(C)c(N)cc1C(C)C
InChIInChI=1S/C14H20N2O/c1-5-11(8-15)17-14-6-10(4)13(16)7-12(14)9(2)3/h6-7,9,11H,5,16H2,1-4H3
InChIKeyKWPOPYAGQDAXDZ-UHFFFAOYSA-N
XLogP3.38
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.33
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-amino-5-methyl-2-propan-2-ylphenoxy)butanenitrile?
The IUPAC name of 2-(4-amino-5-methyl-2-propan-2-ylphenoxy)butanenitrile (CID 65217300) is 2-(4-amino-5-methyl-2-propan-2-ylphenoxy)butanenitrile.
What is the SMILES notation for 2-(4-amino-5-methyl-2-propan-2-ylphenoxy)butanenitrile?
The canonical SMILES for 2-(4-amino-5-methyl-2-propan-2-ylphenoxy)butanenitrile is CCC(C#N)Oc1cc(C)c(N)cc1C(C)C.
What is the InChIKey of 2-(4-amino-5-methyl-2-propan-2-ylphenoxy)butanenitrile?
The InChIKey is KWPOPYAGQDAXDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O/c1-5-11(8-15)17-14-6-10(4)13(16)7-12(14)9(2)3/h6-7,9,11H,5,16H2,1-4H3.
What are the key properties of 2-(4-amino-5-methyl-2-propan-2-ylphenoxy)butanenitrile?
2-(4-amino-5-methyl-2-propan-2-ylphenoxy)butanenitrile has a molecular weight of 232.33 g/mol, XLogP of 3.38, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-amino-5-methyl-2-propan-2-ylphenoxy)butanenitrile is sourced from PubChem (CID 65217300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).