2-(2-amino-4-bromo-6-methylphenoxy)butanenitrile

C11H13BrN2O — CID 79843434

IUPAC2-(2-amino-4-bromo-6-methylphenoxy)butanenitrile
SMILESCCC(C#N)Oc1c(C)cc(Br)cc1N
InChIInChI=1S/C11H13BrN2O/c1-3-9(6-13)15-11-7(2)4-8(12)5-10(11)14/h4-5,9H,3,14H2,1-2H3
InChIKeyHQOIEAUZDFOXFM-UHFFFAOYSA-N
MW269.14 g/mol
LogP3.02
Rot. Bonds3

About 2-(2-amino-4-bromo-6-methylphenoxy)butanenitrile

2-(2-amino-4-bromo-6-methylphenoxy)butanenitrile (PubChem CID 79843434) has the molecular formula C11H13BrN2O and a molecular weight of 269.14 g/mol. Its IUPAC name is 2-(2-amino-4-bromo-6-methylphenoxy)butanenitrile.

Molecular Properties

Compound Name2-(2-amino-4-bromo-6-methylphenoxy)butanenitrile
PubChem CID79843434
Molecular FormulaC11H13BrN2O
Molecular Weight269.14 g/mol
Exact Mass268.02
IUPAC Name2-(2-amino-4-bromo-6-methylphenoxy)butanenitrile
SMILESCCC(C#N)Oc1c(C)cc(Br)cc1N
InChIInChI=1S/C11H13BrN2O/c1-3-9(6-13)15-11-7(2)4-8(12)5-10(11)14/h4-5,9H,3,14H2,1-2H3
InChIKeyHQOIEAUZDFOXFM-UHFFFAOYSA-N
XLogP3.02
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.14
LogP ≤ 53.02
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-(2-amino-4-bromo-6-methylphenoxy)butanenitrile?
The IUPAC name of 2-(2-amino-4-bromo-6-methylphenoxy)butanenitrile (CID 79843434) is 2-(2-amino-4-bromo-6-methylphenoxy)butanenitrile.
What is the SMILES notation for 2-(2-amino-4-bromo-6-methylphenoxy)butanenitrile?
The canonical SMILES for 2-(2-amino-4-bromo-6-methylphenoxy)butanenitrile is CCC(C#N)Oc1c(C)cc(Br)cc1N.
What is the InChIKey of 2-(2-amino-4-bromo-6-methylphenoxy)butanenitrile?
The InChIKey is HQOIEAUZDFOXFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrN2O/c1-3-9(6-13)15-11-7(2)4-8(12)5-10(11)14/h4-5,9H,3,14H2,1-2H3.
What are the key properties of 2-(2-amino-4-bromo-6-methylphenoxy)butanenitrile?
2-(2-amino-4-bromo-6-methylphenoxy)butanenitrile has a molecular weight of 269.14 g/mol, XLogP of 3.02, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-4-bromo-6-methylphenoxy)butanenitrile is sourced from PubChem (CID 79843434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).