1-[3,5-dibromo-4-(2-ethoxyethoxy)phenyl]propan-2-amine

C13H19Br2NO2 — CID 107739733

IUPAC1-[3,5-dibromo-4-(2-ethoxyethoxy)phenyl]propan-2-amine
SMILESCCOCCOc1c(Br)cc(CC(C)N)cc1Br
InChIInChI=1S/C13H19Br2NO2/c1-3-17-4-5-18-13-11(14)7-10(6-9(2)16)8-12(13)15/h7-9H,3-6,16H2,1-2H3
InChIKeyQBKOBYFWNZNZII-UHFFFAOYSA-N
MW381.11 g/mol
LogP3.52
Rot. Bonds7

About 1-[3,5-dibromo-4-(2-ethoxyethoxy)phenyl]propan-2-amine

1-[3,5-dibromo-4-(2-ethoxyethoxy)phenyl]propan-2-amine (PubChem CID 107739733) has the molecular formula C13H19Br2NO2 and a molecular weight of 381.11 g/mol. Its IUPAC name is 1-[3,5-dibromo-4-(2-ethoxyethoxy)phenyl]propan-2-amine.

Molecular Properties

Compound Name1-[3,5-dibromo-4-(2-ethoxyethoxy)phenyl]propan-2-amine
PubChem CID107739733
Molecular FormulaC13H19Br2NO2
Molecular Weight381.11 g/mol
Exact Mass378.98
IUPAC Name1-[3,5-dibromo-4-(2-ethoxyethoxy)phenyl]propan-2-amine
SMILESCCOCCOc1c(Br)cc(CC(C)N)cc1Br
InChIInChI=1S/C13H19Br2NO2/c1-3-17-4-5-18-13-11(14)7-10(6-9(2)16)8-12(13)15/h7-9H,3-6,16H2,1-2H3
InChIKeyQBKOBYFWNZNZII-UHFFFAOYSA-N
XLogP3.52
TPSA44.48 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 ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[3,5-dibromo-4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]propan-2-amine
CID 107739872
1-(3-bromo-5-ethoxy-4-pentoxyphenyl)propan-2-amine
CID 60906355
1-[3,5-dibromo-4-[2-(2-methoxyethoxy)ethoxy]phenyl]butan-2-amine
CID 107740015
1-[5-bromo-2-(2-ethoxyethoxy)-3-methylphenyl]propan-2-amine
CID 112621689
3-[4-(2-aminopropyl)-2,6-dibromophenoxy]-N-ethylpropanamide
CID 107739892
2-[4-(2-aminopropyl)-2,6-dibromophenoxy]-N-ethyl-N-methylacetamide
CID 107739825
1-bromo-5-(bromomethyl)-2-(2-ethoxyethoxy)-3-methoxybenzene
CID 43622794
3-[4-(2-aminopropyl)-2,6-dibromophenoxy]-2-methylpropanamide
CID 107739856
1-[3-bromo-4-(3-fluoropropoxy)-5-methoxyphenyl]propan-2-amine
CID 81113782
4-(2-aminopropyl)-2-bromo-6-ethoxyphenol
CID 79020961
1-[3,5-difluoro-4-[2-(2-methylpropoxy)ethoxy]phenyl]propan-2-amine
CID 106455652
2-[3-bromo-5-ethoxy-4-(2-ethoxyethoxy)phenyl]ethanamine
CID 60906399

Frequently Asked Questions

What is the IUPAC name of 1-[3,5-dibromo-4-(2-ethoxyethoxy)phenyl]propan-2-amine?
The IUPAC name of 1-[3,5-dibromo-4-(2-ethoxyethoxy)phenyl]propan-2-amine (CID 107739733) is 1-[3,5-dibromo-4-(2-ethoxyethoxy)phenyl]propan-2-amine.
What is the SMILES notation for 1-[3,5-dibromo-4-(2-ethoxyethoxy)phenyl]propan-2-amine?
The canonical SMILES for 1-[3,5-dibromo-4-(2-ethoxyethoxy)phenyl]propan-2-amine is CCOCCOc1c(Br)cc(CC(C)N)cc1Br.
What is the InChIKey of 1-[3,5-dibromo-4-(2-ethoxyethoxy)phenyl]propan-2-amine?
The InChIKey is QBKOBYFWNZNZII-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19Br2NO2/c1-3-17-4-5-18-13-11(14)7-10(6-9(2)16)8-12(13)15/h7-9H,3-6,16H2,1-2H3.
What are the key properties of 1-[3,5-dibromo-4-(2-ethoxyethoxy)phenyl]propan-2-amine?
1-[3,5-dibromo-4-(2-ethoxyethoxy)phenyl]propan-2-amine has a molecular weight of 381.11 g/mol, XLogP of 3.52, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-dibromo-4-(2-ethoxyethoxy)phenyl]propan-2-amine is sourced from PubChem (CID 107739733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).