2-[[2-(4-bromo-2,5-dimethoxyphenyl)ethylamino]methyl]phenol

C17H20BrNO3 — CID 125181394

IUPAC2-[[2-(4-bromo-2,5-dimethoxyphenyl)ethylamino]methyl]phenol
SMILESCOc1cc(CCNCc2ccccc2O)c(OC)cc1Br
InChIInChI=1S/C17H20BrNO3/c1-21-16-10-14(18)17(22-2)9-12(16)7-8-19-11-13-5-3-4-6-15(13)20/h3-6,9-10,19-20H,7-8,11H2,1-2H3
InChIKeyRSUNJYKZRKIBNB-UHFFFAOYSA-N
MW366.26 g/mol
LogP3.50
Rot. Bonds7

About 2-[[2-(4-bromo-2,5-dimethoxyphenyl)ethylamino]methyl]phenol

2-[[2-(4-bromo-2,5-dimethoxyphenyl)ethylamino]methyl]phenol (PubChem CID 125181394) has the molecular formula C17H20BrNO3 and a molecular weight of 366.26 g/mol. Its IUPAC name is 2-[[2-(4-bromo-2,5-dimethoxyphenyl)ethylamino]methyl]phenol.

Molecular Properties

Compound Name2-[[2-(4-bromo-2,5-dimethoxyphenyl)ethylamino]methyl]phenol
PubChem CID125181394
Molecular FormulaC17H20BrNO3
Molecular Weight366.26 g/mol
Exact Mass365.06
IUPAC Name2-[[2-(4-bromo-2,5-dimethoxyphenyl)ethylamino]methyl]phenol
SMILESCOc1cc(CCNCc2ccccc2O)c(OC)cc1Br
InChIInChI=1S/C17H20BrNO3/c1-21-16-10-14(18)17(22-2)9-12(16)7-8-19-11-13-5-3-4-6-15(13)20/h3-6,9-10,19-20H,7-8,11H2,1-2H3
InChIKeyRSUNJYKZRKIBNB-UHFFFAOYSA-N
XLogP3.50
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.26
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-bromo-2,5-dimethoxyphenyl)ethylamino]methyl]phenol?
The IUPAC name of 2-[[2-(4-bromo-2,5-dimethoxyphenyl)ethylamino]methyl]phenol (CID 125181394) is 2-[[2-(4-bromo-2,5-dimethoxyphenyl)ethylamino]methyl]phenol.
What is the SMILES notation for 2-[[2-(4-bromo-2,5-dimethoxyphenyl)ethylamino]methyl]phenol?
The canonical SMILES for 2-[[2-(4-bromo-2,5-dimethoxyphenyl)ethylamino]methyl]phenol is COc1cc(CCNCc2ccccc2O)c(OC)cc1Br.
What is the InChIKey of 2-[[2-(4-bromo-2,5-dimethoxyphenyl)ethylamino]methyl]phenol?
The InChIKey is RSUNJYKZRKIBNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrNO3/c1-21-16-10-14(18)17(22-2)9-12(16)7-8-19-11-13-5-3-4-6-15(13)20/h3-6,9-10,19-20H,7-8,11H2,1-2H3.
What are the key properties of 2-[[2-(4-bromo-2,5-dimethoxyphenyl)ethylamino]methyl]phenol?
2-[[2-(4-bromo-2,5-dimethoxyphenyl)ethylamino]methyl]phenol has a molecular weight of 366.26 g/mol, XLogP of 3.50, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-bromo-2,5-dimethoxyphenyl)ethylamino]methyl]phenol is sourced from PubChem (CID 125181394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).