2-[2-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]ethylamino]ethanol;dihydrochloride

C20H28BrCl3N2O3 — CID 17295117

IUPAC2-[2-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]ethylamino]ethanol;dihydrochloride
SMILESCCOc1cc(CNCCNCCO)cc(Br)c1OCc1ccccc1Cl.Cl.Cl
InChIInChI=1S/C20H26BrClN2O3.2ClH/c1-2-26-19-12-15(13-24-8-7-23-9-10-25)11-17(21)20(19)27-14-16-5-3-4-6-18(16)22;;/h3-6,11-12,23-25H,2,7-10,13-14H2,1H3;2*1H
InChIKeySIGNUCFGNYSURP-UHFFFAOYSA-N
MW530.72 g/mol
LogP4.60
Rot. Bonds12

About 2-[2-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]ethylamino]ethanol;dihydrochloride

2-[2-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]ethylamino]ethanol;dihydrochloride (PubChem CID 17295117) has the molecular formula C20H28BrCl3N2O3 and a molecular weight of 530.72 g/mol. Its IUPAC name is 2-[2-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]ethylamino]ethanol;dihydrochloride.

Molecular Properties

Compound Name2-[2-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]ethylamino]ethanol;dihydrochloride
PubChem CID17295117
Molecular FormulaC20H28BrCl3N2O3
Molecular Weight530.72 g/mol
Exact Mass528.03
IUPAC Name2-[2-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]ethylamino]ethanol;dihydrochloride
SMILESCCOc1cc(CNCCNCCO)cc(Br)c1OCc1ccccc1Cl.Cl.Cl
InChIInChI=1S/C20H26BrClN2O3.2ClH/c1-2-26-19-12-15(13-24-8-7-23-9-10-25)11-17(21)20(19)27-14-16-5-3-4-6-18(16)22;;/h3-6,11-12,23-25H,2,7-10,13-14H2,1H3;2*1H
InChIKeySIGNUCFGNYSURP-UHFFFAOYSA-N
XLogP4.60
TPSA62.75 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.72
LogP ≤ 54.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[2-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]ethylamino]ethanol;dihydrochloride with MolForge

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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-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]butan-1-amine;hydrochloride
CID 17289443
2-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]ethanol
CID 2200479
N-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-2-(2-methoxyphenyl)ethanamine;hydrochloride
CID 17207246
N-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-pyridin-3-ylmethanamine;hydrochloride
CID 17289290
2-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-2-methylpropan-1-ol;hydrochloride
CID 17289549
2-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]butan-1-ol
CID 4716038
N-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]prop-2-en-1-amine
CID 4717931
2-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-1-phenylethanol
CID 4720604
4-amino-N-[2-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]ethyl]-1,2,5-oxadiazole-3-carboxamide
CID 4718502
2-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylamino]ethanol;hydrochloride
CID 2960435
2-[3-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylamino]propylamino]ethanol
CID 17214095

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]ethylamino]ethanol;dihydrochloride?
The IUPAC name of 2-[2-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]ethylamino]ethanol;dihydrochloride (CID 17295117) is 2-[2-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]ethylamino]ethanol;dihydrochloride.
What is the SMILES notation for 2-[2-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]ethylamino]ethanol;dihydrochloride?
The canonical SMILES for 2-[2-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]ethylamino]ethanol;dihydrochloride is CCOc1cc(CNCCNCCO)cc(Br)c1OCc1ccccc1Cl.Cl.Cl.
What is the InChIKey of 2-[2-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]ethylamino]ethanol;dihydrochloride?
The InChIKey is SIGNUCFGNYSURP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26BrClN2O3.2ClH/c1-2-26-19-12-15(13-24-8-7-23-9-10-25)11-17(21)20(19)27-14-16-5-3-4-6-18(16)22;;/h3-6,11-12,23-25H,2,7-10,13-14H2,1H3;2*1H.
What are the key properties of 2-[2-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]ethylamino]ethanol;dihydrochloride?
2-[2-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]ethylamino]ethanol;dihydrochloride has a molecular weight of 530.72 g/mol, XLogP of 4.60, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]ethylamino]ethanol;dihydrochloride is sourced from PubChem (CID 17295117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).