3-bromo-5-tert-butyl-2-chloro-4-methoxyaniline

C11H15BrClNO — CID 118612819

IUPAC3-bromo-5-tert-butyl-2-chloro-4-methoxyaniline
SMILESCOc1c(C(C)(C)C)cc(N)c(Cl)c1Br
InChIInChI=1S/C11H15BrClNO/c1-11(2,3)6-5-7(14)9(13)8(12)10(6)15-4/h5H,14H2,1-4H3
InChIKeyHRVXLIOCBILDRB-UHFFFAOYSA-N
MW292.60 g/mol
LogP3.99
Rot. Bonds1

About 3-bromo-5-tert-butyl-2-chloro-4-methoxyaniline

3-bromo-5-tert-butyl-2-chloro-4-methoxyaniline (PubChem CID 118612819) has the molecular formula C11H15BrClNO and a molecular weight of 292.60 g/mol. Its IUPAC name is 3-bromo-5-tert-butyl-2-chloro-4-methoxyaniline.

Molecular Properties

Compound Name3-bromo-5-tert-butyl-2-chloro-4-methoxyaniline
PubChem CID118612819
Molecular FormulaC11H15BrClNO
Molecular Weight292.60 g/mol
Exact Mass291.00
IUPAC Name3-bromo-5-tert-butyl-2-chloro-4-methoxyaniline
SMILESCOc1c(C(C)(C)C)cc(N)c(Cl)c1Br
InChIInChI=1S/C11H15BrClNO/c1-11(2,3)6-5-7(14)9(13)8(12)10(6)15-4/h5H,14H2,1-4H3
InChIKeyHRVXLIOCBILDRB-UHFFFAOYSA-N
XLogP3.99
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.60
LogP ≤ 53.99
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 3-bromo-5-tert-butyl-2-chloro-4-methoxyaniline?
The IUPAC name of 3-bromo-5-tert-butyl-2-chloro-4-methoxyaniline (CID 118612819) is 3-bromo-5-tert-butyl-2-chloro-4-methoxyaniline.
What is the SMILES notation for 3-bromo-5-tert-butyl-2-chloro-4-methoxyaniline?
The canonical SMILES for 3-bromo-5-tert-butyl-2-chloro-4-methoxyaniline is COc1c(C(C)(C)C)cc(N)c(Cl)c1Br.
What is the InChIKey of 3-bromo-5-tert-butyl-2-chloro-4-methoxyaniline?
The InChIKey is HRVXLIOCBILDRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrClNO/c1-11(2,3)6-5-7(14)9(13)8(12)10(6)15-4/h5H,14H2,1-4H3.
What are the key properties of 3-bromo-5-tert-butyl-2-chloro-4-methoxyaniline?
3-bromo-5-tert-butyl-2-chloro-4-methoxyaniline has a molecular weight of 292.60 g/mol, XLogP of 3.99, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-tert-butyl-2-chloro-4-methoxyaniline is sourced from PubChem (CID 118612819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).