2-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]ethanol

C18H20BrCl2NO3 — CID 2200479

IUPAC2-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]ethanol
SMILESCCOc1cc(CNCCO)cc(Br)c1OCc1ccc(Cl)cc1Cl
InChIInChI=1S/C18H20BrCl2NO3/c1-2-24-17-8-12(10-22-5-6-23)7-15(19)18(17)25-11-13-3-4-14(20)9-16(13)21/h3-4,7-9,22-23H,2,5-6,10-11H2,1H3
InChIKeyLSEBIOJOUZJDNG-UHFFFAOYSA-N
MW449.17 g/mol
LogP4.82
Rot. Bonds9

About 2-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]ethanol

2-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]ethanol (PubChem CID 2200479) has the molecular formula C18H20BrCl2NO3 and a molecular weight of 449.17 g/mol. Its IUPAC name is 2-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]ethanol.

Molecular Properties

Compound Name2-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]ethanol
PubChem CID2200479
Molecular FormulaC18H20BrCl2NO3
Molecular Weight449.17 g/mol
Exact Mass447.00
IUPAC Name2-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]ethanol
SMILESCCOc1cc(CNCCO)cc(Br)c1OCc1ccc(Cl)cc1Cl
InChIInChI=1S/C18H20BrCl2NO3/c1-2-24-17-8-12(10-22-5-6-23)7-15(19)18(17)25-11-13-3-4-14(20)9-16(13)21/h3-4,7-9,22-23H,2,5-6,10-11H2,1H3
InChIKeyLSEBIOJOUZJDNG-UHFFFAOYSA-N
XLogP4.82
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.17
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]ethylamino]ethanol
CID 4720644
N-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]hexan-1-amine;hydrochloride
CID 17291105
2-[2-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]ethylamino]ethanol;dihydrochloride
CID 17295117
N-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]propan-2-amine
CID 17155585
1-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]-N-methylmethanamine;hydrochloride
CID 17290699
N-[[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-2-(2,4-dichlorophenyl)ethanamine;hydrochloride
CID 17209884
[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl-(2-hydroxyethyl)azanium
CID 2200478
N-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-2-(1H-indol-3-yl)ethanamine
CID 4720642
N-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]butan-1-amine;hydrochloride
CID 155971329
N-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]cyclohexanamine
CID 4721362
N-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]cyclooctanamine;hydrochloride
CID 17331547
N'-[[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-N-ethylpropane-1,3-diamine
CID 17215530

Frequently Asked Questions

What is the IUPAC name of 2-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]ethanol?
The IUPAC name of 2-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]ethanol (CID 2200479) is 2-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]ethanol.
What is the SMILES notation for 2-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]ethanol?
The canonical SMILES for 2-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]ethanol is CCOc1cc(CNCCO)cc(Br)c1OCc1ccc(Cl)cc1Cl.
What is the InChIKey of 2-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]ethanol?
The InChIKey is LSEBIOJOUZJDNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrCl2NO3/c1-2-24-17-8-12(10-22-5-6-23)7-15(19)18(17)25-11-13-3-4-14(20)9-16(13)21/h3-4,7-9,22-23H,2,5-6,10-11H2,1H3.
What are the key properties of 2-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]ethanol?
2-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]ethanol has a molecular weight of 449.17 g/mol, XLogP of 4.82, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]ethanol is sourced from PubChem (CID 2200479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).