2-butoxy-N-[(3,5-dibromo-2-ethoxyphenyl)methyl]ethanamine

C15H23Br2NO2 — CID 63452839

IUPAC2-butoxy-N-[(3,5-dibromo-2-ethoxyphenyl)methyl]ethanamine
SMILESCCCCOCCNCc1cc(Br)cc(Br)c1OCC
InChIInChI=1S/C15H23Br2NO2/c1-3-5-7-19-8-6-18-11-12-9-13(16)10-14(17)15(12)20-4-2/h9-10,18H,3-8,11H2,1-2H3
InChIKeyIJPFCRPLQPQGNV-UHFFFAOYSA-N
MW409.16 g/mol
LogP4.52
Rot. Bonds10

About 2-butoxy-N-[(3,5-dibromo-2-ethoxyphenyl)methyl]ethanamine

2-butoxy-N-[(3,5-dibromo-2-ethoxyphenyl)methyl]ethanamine (PubChem CID 63452839) has the molecular formula C15H23Br2NO2 and a molecular weight of 409.16 g/mol. Its IUPAC name is 2-butoxy-N-[(3,5-dibromo-2-ethoxyphenyl)methyl]ethanamine.

Molecular Properties

Compound Name2-butoxy-N-[(3,5-dibromo-2-ethoxyphenyl)methyl]ethanamine
PubChem CID63452839
Molecular FormulaC15H23Br2NO2
Molecular Weight409.16 g/mol
Exact Mass407.01
IUPAC Name2-butoxy-N-[(3,5-dibromo-2-ethoxyphenyl)methyl]ethanamine
SMILESCCCCOCCNCc1cc(Br)cc(Br)c1OCC
InChIInChI=1S/C15H23Br2NO2/c1-3-5-7-19-8-6-18-11-12-9-13(16)10-14(17)15(12)20-4-2/h9-10,18H,3-8,11H2,1-2H3
InChIKeyIJPFCRPLQPQGNV-UHFFFAOYSA-N
XLogP4.52
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.16
LogP ≤ 54.52
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

N-[(3,5-dibromo-2-propoxyphenyl)methyl]-3-ethoxypropan-1-amine
CID 29224940
N-[(3,5-dibromo-2-ethoxyphenyl)methyl]-2-methylsulfanylethanamine
CID 60658348
N-[(3,5-dibromo-2-ethoxyphenyl)methyl]-3,3,3-trifluoropropan-1-amine
CID 63226362
3-butoxy-N-[(3,5-dibromo-4-ethoxyphenyl)methyl]propan-1-amine;hydrochloride
CID 17207938
N-[(5-bromo-2-fluorophenyl)methyl]-2-butoxyethanamine
CID 61168889
1-(3,5-dibromo-2-ethoxyphenyl)-N-methylmethanamine
CID 4717481
2-[3-[(3,5-dibromo-2-propoxyphenyl)methylamino]propylamino]ethanol
CID 29241687
(2S)-1-[(3,5-dibromo-2-ethoxyphenyl)methylamino]propan-2-ol
CID 51432536
1-cyclohexyl-N-[(3,5-dibromo-2-ethoxyphenyl)methyl]methanamine
CID 43220452
N-[(3,5-dibromo-2-propoxyphenyl)methyl]-N',N'-diethylpropane-1,3-diamine
CID 29241691
N-[(3,5-dibromo-2-ethoxyphenyl)methyl]-2-methylbutan-1-amine
CID 63476481
N-[(3,5-dibromo-2-ethoxyphenyl)methyl]-2,2-dimethylbutan-1-amine
CID 103460542

Frequently Asked Questions

What is the IUPAC name of 2-butoxy-N-[(3,5-dibromo-2-ethoxyphenyl)methyl]ethanamine?
The IUPAC name of 2-butoxy-N-[(3,5-dibromo-2-ethoxyphenyl)methyl]ethanamine (CID 63452839) is 2-butoxy-N-[(3,5-dibromo-2-ethoxyphenyl)methyl]ethanamine.
What is the SMILES notation for 2-butoxy-N-[(3,5-dibromo-2-ethoxyphenyl)methyl]ethanamine?
The canonical SMILES for 2-butoxy-N-[(3,5-dibromo-2-ethoxyphenyl)methyl]ethanamine is CCCCOCCNCc1cc(Br)cc(Br)c1OCC.
What is the InChIKey of 2-butoxy-N-[(3,5-dibromo-2-ethoxyphenyl)methyl]ethanamine?
The InChIKey is IJPFCRPLQPQGNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23Br2NO2/c1-3-5-7-19-8-6-18-11-12-9-13(16)10-14(17)15(12)20-4-2/h9-10,18H,3-8,11H2,1-2H3.
What are the key properties of 2-butoxy-N-[(3,5-dibromo-2-ethoxyphenyl)methyl]ethanamine?
2-butoxy-N-[(3,5-dibromo-2-ethoxyphenyl)methyl]ethanamine has a molecular weight of 409.16 g/mol, XLogP of 4.52, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butoxy-N-[(3,5-dibromo-2-ethoxyphenyl)methyl]ethanamine is sourced from PubChem (CID 63452839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).