[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl-(2-hydroxyethyl)azanium

C18H21BrCl2NO3+ — CID 2200478

IUPAC[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl-(2-hydroxyethyl)azanium
SMILESCCOc1cc(C[NH2+]CCO)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/p+1
InChIKeyLSEBIOJOUZJDNG-UHFFFAOYSA-O
MW450.18 g/mol
LogP3.79
Rot. Bonds9

About [3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl-(2-hydroxyethyl)azanium

[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl-(2-hydroxyethyl)azanium (PubChem CID 2200478) has the molecular formula C18H21BrCl2NO3+ and a molecular weight of 450.18 g/mol. Its IUPAC name is [3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl-(2-hydroxyethyl)azanium.

Molecular Properties

Compound Name[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl-(2-hydroxyethyl)azanium
PubChem CID2200478
Molecular FormulaC18H21BrCl2NO3+
Molecular Weight450.18 g/mol
Exact Mass448.01
IUPAC Name[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl-(2-hydroxyethyl)azanium
SMILESCCOc1cc(C[NH2+]CCO)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/p+1
InChIKeyLSEBIOJOUZJDNG-UHFFFAOYSA-O
XLogP3.79
TPSA55.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.18
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]ethanol
CID 2200479
2-[2-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]ethylamino]ethanol
CID 4720644
1-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]-N-methylmethanamine;hydrochloride
CID 17290699
N-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]propan-2-amine
CID 17155585
[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methanol
CID 2933314
3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxybenzonitrile
CID 91682193
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]hexan-1-amine;hydrochloride
CID 17291105
N-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]cyclooctanamine;hydrochloride
CID 17331547
[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]-pyrrolidin-1-ylmethanethione
CID 4214217
5-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-2-chlorobenzoic acid
CID 17059345
1,3-dibromo-5-(bromomethyl)-2-[(2,4-dichlorophenyl)methoxy]benzene
CID 107745761

Frequently Asked Questions

What is the IUPAC name of [3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl-(2-hydroxyethyl)azanium?
The IUPAC name of [3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl-(2-hydroxyethyl)azanium (CID 2200478) is [3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl-(2-hydroxyethyl)azanium.
What is the SMILES notation for [3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl-(2-hydroxyethyl)azanium?
The canonical SMILES for [3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl-(2-hydroxyethyl)azanium is CCOc1cc(C[NH2+]CCO)cc(Br)c1OCc1ccc(Cl)cc1Cl.
What is the InChIKey of [3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl-(2-hydroxyethyl)azanium?
The InChIKey is LSEBIOJOUZJDNG-UHFFFAOYSA-O. 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/p+1.
What are the key properties of [3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl-(2-hydroxyethyl)azanium?
[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl-(2-hydroxyethyl)azanium has a molecular weight of 450.18 g/mol, XLogP of 3.79, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl-(2-hydroxyethyl)azanium is sourced from PubChem (CID 2200478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).