2,6-dibromo-N-(2,2-diethoxyethyl)-4-methylaniline

C13H19Br2NO2 — CID 81093242

IUPAC2,6-dibromo-N-(2,2-diethoxyethyl)-4-methylaniline
SMILESCCOC(CNc1c(Br)cc(C)cc1Br)OCC
InChIInChI=1S/C13H19Br2NO2/c1-4-17-12(18-5-2)8-16-13-10(14)6-9(3)7-11(13)15/h6-7,12,16H,4-5,8H2,1-3H3
InChIKeyGFYLEQLELNFZPZ-UHFFFAOYSA-N
MW381.11 g/mol
LogP4.33
Rot. Bonds7

About 2,6-dibromo-N-(2,2-diethoxyethyl)-4-methylaniline

2,6-dibromo-N-(2,2-diethoxyethyl)-4-methylaniline (PubChem CID 81093242) has the molecular formula C13H19Br2NO2 and a molecular weight of 381.11 g/mol. Its IUPAC name is 2,6-dibromo-N-(2,2-diethoxyethyl)-4-methylaniline.

Molecular Properties

Compound Name2,6-dibromo-N-(2,2-diethoxyethyl)-4-methylaniline
PubChem CID81093242
Molecular FormulaC13H19Br2NO2
Molecular Weight381.11 g/mol
Exact Mass378.98
IUPAC Name2,6-dibromo-N-(2,2-diethoxyethyl)-4-methylaniline
SMILESCCOC(CNc1c(Br)cc(C)cc1Br)OCC
InChIInChI=1S/C13H19Br2NO2/c1-4-17-12(18-5-2)8-16-13-10(14)6-9(3)7-11(13)15/h6-7,12,16H,4-5,8H2,1-3H3
InChIKeyGFYLEQLELNFZPZ-UHFFFAOYSA-N
XLogP4.33
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.11
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,6-dibromo-N-(2,2-diethoxyethyl)-4-methylaniline?
The IUPAC name of 2,6-dibromo-N-(2,2-diethoxyethyl)-4-methylaniline (CID 81093242) is 2,6-dibromo-N-(2,2-diethoxyethyl)-4-methylaniline.
What is the SMILES notation for 2,6-dibromo-N-(2,2-diethoxyethyl)-4-methylaniline?
The canonical SMILES for 2,6-dibromo-N-(2,2-diethoxyethyl)-4-methylaniline is CCOC(CNc1c(Br)cc(C)cc1Br)OCC.
What is the InChIKey of 2,6-dibromo-N-(2,2-diethoxyethyl)-4-methylaniline?
The InChIKey is GFYLEQLELNFZPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19Br2NO2/c1-4-17-12(18-5-2)8-16-13-10(14)6-9(3)7-11(13)15/h6-7,12,16H,4-5,8H2,1-3H3.
What are the key properties of 2,6-dibromo-N-(2,2-diethoxyethyl)-4-methylaniline?
2,6-dibromo-N-(2,2-diethoxyethyl)-4-methylaniline has a molecular weight of 381.11 g/mol, XLogP of 4.33, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dibromo-N-(2,2-diethoxyethyl)-4-methylaniline is sourced from PubChem (CID 81093242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).