5-bromo-2-[4-(2-methylbutan-2-yl)phenoxy]aniline

C17H20BrNO — CID 26190475

IUPAC5-bromo-2-[4-(2-methylbutan-2-yl)phenoxy]aniline
SMILESCCC(C)(C)c1ccc(Oc2ccc(Br)cc2N)cc1
InChIInChI=1S/C17H20BrNO/c1-4-17(2,3)12-5-8-14(9-6-12)20-16-10-7-13(18)11-15(16)19/h5-11H,4,19H2,1-3H3
InChIKeyJGGRHISZBQAARA-UHFFFAOYSA-N
MW334.26 g/mol
LogP5.51
Rot. Bonds4

About 5-bromo-2-[4-(2-methylbutan-2-yl)phenoxy]aniline

5-bromo-2-[4-(2-methylbutan-2-yl)phenoxy]aniline (PubChem CID 26190475) has the molecular formula C17H20BrNO and a molecular weight of 334.26 g/mol. Its IUPAC name is 5-bromo-2-[4-(2-methylbutan-2-yl)phenoxy]aniline.

Molecular Properties

Compound Name5-bromo-2-[4-(2-methylbutan-2-yl)phenoxy]aniline
PubChem CID26190475
Molecular FormulaC17H20BrNO
Molecular Weight334.26 g/mol
Exact Mass333.07
IUPAC Name5-bromo-2-[4-(2-methylbutan-2-yl)phenoxy]aniline
SMILESCCC(C)(C)c1ccc(Oc2ccc(Br)cc2N)cc1
InChIInChI=1S/C17H20BrNO/c1-4-17(2,3)12-5-8-14(9-6-12)20-16-10-7-13(18)11-15(16)19/h5-11H,4,19H2,1-3H3
InChIKeyJGGRHISZBQAARA-UHFFFAOYSA-N
XLogP5.51
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.26
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[4-(2-methylbutan-2-yl)phenoxy]aniline?
The IUPAC name of 5-bromo-2-[4-(2-methylbutan-2-yl)phenoxy]aniline (CID 26190475) is 5-bromo-2-[4-(2-methylbutan-2-yl)phenoxy]aniline.
What is the SMILES notation for 5-bromo-2-[4-(2-methylbutan-2-yl)phenoxy]aniline?
The canonical SMILES for 5-bromo-2-[4-(2-methylbutan-2-yl)phenoxy]aniline is CCC(C)(C)c1ccc(Oc2ccc(Br)cc2N)cc1.
What is the InChIKey of 5-bromo-2-[4-(2-methylbutan-2-yl)phenoxy]aniline?
The InChIKey is JGGRHISZBQAARA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrNO/c1-4-17(2,3)12-5-8-14(9-6-12)20-16-10-7-13(18)11-15(16)19/h5-11H,4,19H2,1-3H3.
What are the key properties of 5-bromo-2-[4-(2-methylbutan-2-yl)phenoxy]aniline?
5-bromo-2-[4-(2-methylbutan-2-yl)phenoxy]aniline has a molecular weight of 334.26 g/mol, XLogP of 5.51, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[4-(2-methylbutan-2-yl)phenoxy]aniline is sourced from PubChem (CID 26190475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).