2,4-dibromo-N-(2-ethoxyethyl)aniline

C10H13Br2NO — CID 60680617

IUPAC2,4-dibromo-N-(2-ethoxyethyl)aniline
SMILESCCOCCNc1ccc(Br)cc1Br
InChIInChI=1S/C10H13Br2NO/c1-2-14-6-5-13-10-4-3-8(11)7-9(10)12/h3-4,7,13H,2,5-6H2,1H3
InChIKeyQLDRMZFVFRQWGS-UHFFFAOYSA-N
MW323.03 g/mol
LogP3.66
Rot. Bonds5

About 2,4-dibromo-N-(2-ethoxyethyl)aniline

2,4-dibromo-N-(2-ethoxyethyl)aniline (PubChem CID 60680617) has the molecular formula C10H13Br2NO and a molecular weight of 323.03 g/mol. Its IUPAC name is 2,4-dibromo-N-(2-ethoxyethyl)aniline.

Molecular Properties

Compound Name2,4-dibromo-N-(2-ethoxyethyl)aniline
PubChem CID60680617
Molecular FormulaC10H13Br2NO
Molecular Weight323.03 g/mol
Exact Mass320.94
IUPAC Name2,4-dibromo-N-(2-ethoxyethyl)aniline
SMILESCCOCCNc1ccc(Br)cc1Br
InChIInChI=1S/C10H13Br2NO/c1-2-14-6-5-13-10-4-3-8(11)7-9(10)12/h3-4,7,13H,2,5-6H2,1H3
InChIKeyQLDRMZFVFRQWGS-UHFFFAOYSA-N
XLogP3.66
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.03
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,4-dibromo-N-(2-ethoxyethyl)aniline?
The IUPAC name of 2,4-dibromo-N-(2-ethoxyethyl)aniline (CID 60680617) is 2,4-dibromo-N-(2-ethoxyethyl)aniline.
What is the SMILES notation for 2,4-dibromo-N-(2-ethoxyethyl)aniline?
The canonical SMILES for 2,4-dibromo-N-(2-ethoxyethyl)aniline is CCOCCNc1ccc(Br)cc1Br.
What is the InChIKey of 2,4-dibromo-N-(2-ethoxyethyl)aniline?
The InChIKey is QLDRMZFVFRQWGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13Br2NO/c1-2-14-6-5-13-10-4-3-8(11)7-9(10)12/h3-4,7,13H,2,5-6H2,1H3.
What are the key properties of 2,4-dibromo-N-(2-ethoxyethyl)aniline?
2,4-dibromo-N-(2-ethoxyethyl)aniline has a molecular weight of 323.03 g/mol, XLogP of 3.66, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dibromo-N-(2-ethoxyethyl)aniline is sourced from PubChem (CID 60680617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).