2-(4-bromo-2,5-dimethoxyphenyl)-N-[(4-iodophenyl)methyl]ethanamine

C17H19BrINO2 — CID 10435091

IUPAC2-(4-bromo-2,5-dimethoxyphenyl)-N-[(4-iodophenyl)methyl]ethanamine
SMILESCOc1cc(CCNCc2ccc(I)cc2)c(OC)cc1Br
InChIInChI=1S/C17H19BrINO2/c1-21-16-10-15(18)17(22-2)9-13(16)7-8-20-11-12-3-5-14(19)6-4-12/h3-6,9-10,20H,7-8,11H2,1-2H3
InChIKeyBUIFHBHRASKRDP-UHFFFAOYSA-N
MW476.15 g/mol
LogP4.40
Rot. Bonds7

About 2-(4-bromo-2,5-dimethoxyphenyl)-N-[(4-iodophenyl)methyl]ethanamine

2-(4-bromo-2,5-dimethoxyphenyl)-N-[(4-iodophenyl)methyl]ethanamine (PubChem CID 10435091) has the molecular formula C17H19BrINO2 and a molecular weight of 476.15 g/mol. Its IUPAC name is 2-(4-bromo-2,5-dimethoxyphenyl)-N-[(4-iodophenyl)methyl]ethanamine.

Molecular Properties

Compound Name2-(4-bromo-2,5-dimethoxyphenyl)-N-[(4-iodophenyl)methyl]ethanamine
PubChem CID10435091
Molecular FormulaC17H19BrINO2
Molecular Weight476.15 g/mol
Exact Mass474.96
IUPAC Name2-(4-bromo-2,5-dimethoxyphenyl)-N-[(4-iodophenyl)methyl]ethanamine
SMILESCOc1cc(CCNCc2ccc(I)cc2)c(OC)cc1Br
InChIInChI=1S/C17H19BrINO2/c1-21-16-10-15(18)17(22-2)9-13(16)7-8-20-11-12-3-5-14(19)6-4-12/h3-6,9-10,20H,7-8,11H2,1-2H3
InChIKeyBUIFHBHRASKRDP-UHFFFAOYSA-N
XLogP4.40
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.15
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2,5-dimethoxyphenyl)-N-[(4-iodophenyl)methyl]ethanamine?
The IUPAC name of 2-(4-bromo-2,5-dimethoxyphenyl)-N-[(4-iodophenyl)methyl]ethanamine (CID 10435091) is 2-(4-bromo-2,5-dimethoxyphenyl)-N-[(4-iodophenyl)methyl]ethanamine.
What is the SMILES notation for 2-(4-bromo-2,5-dimethoxyphenyl)-N-[(4-iodophenyl)methyl]ethanamine?
The canonical SMILES for 2-(4-bromo-2,5-dimethoxyphenyl)-N-[(4-iodophenyl)methyl]ethanamine is COc1cc(CCNCc2ccc(I)cc2)c(OC)cc1Br.
What is the InChIKey of 2-(4-bromo-2,5-dimethoxyphenyl)-N-[(4-iodophenyl)methyl]ethanamine?
The InChIKey is BUIFHBHRASKRDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrINO2/c1-21-16-10-15(18)17(22-2)9-13(16)7-8-20-11-12-3-5-14(19)6-4-12/h3-6,9-10,20H,7-8,11H2,1-2H3.
What are the key properties of 2-(4-bromo-2,5-dimethoxyphenyl)-N-[(4-iodophenyl)methyl]ethanamine?
2-(4-bromo-2,5-dimethoxyphenyl)-N-[(4-iodophenyl)methyl]ethanamine has a molecular weight of 476.15 g/mol, XLogP of 4.40, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2,5-dimethoxyphenyl)-N-[(4-iodophenyl)methyl]ethanamine is sourced from PubChem (CID 10435091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).