1-(3,4-dichlorophenyl)-2-[2-[[2-(3,4-dichlorophenyl)-2-hydroxyethyl]-methylamino]ethyl-methylamino]ethanol;hydrochloride

C20H25Cl5N2O2 — CID 44537013

IUPAC1-(3,4-dichlorophenyl)-2-[2-[[2-(3,4-dichlorophenyl)-2-hydroxyethyl]-methylamino]ethyl-methylamino]ethanol;hydrochloride
SMILESCN(CCN(C)CC(O)c1ccc(Cl)c(Cl)c1)CC(O)c1ccc(Cl)c(Cl)c1.Cl
InChIInChI=1S/C20H24Cl4N2O2.ClH/c1-25(11-19(27)13-3-5-15(21)17(23)9-13)7-8-26(2)12-20(28)14-4-6-16(22)18(24)10-14;/h3-6,9-10,19-20,27-28H,7-8,11-12H2,1-2H3;1H
InChIKeyLQLKXKGHIIBPHG-UHFFFAOYSA-N
MW502.70 g/mol
LogP5.35
Rot. Bonds9

About 1-(3,4-dichlorophenyl)-2-[2-[[2-(3,4-dichlorophenyl)-2-hydroxyethyl]-methylamino]ethyl-methylamino]ethanol;hydrochloride

1-(3,4-dichlorophenyl)-2-[2-[[2-(3,4-dichlorophenyl)-2-hydroxyethyl]-methylamino]ethyl-methylamino]ethanol;hydrochloride (PubChem CID 44537013) has the molecular formula C20H25Cl5N2O2 and a molecular weight of 502.70 g/mol. Its IUPAC name is 1-(3,4-dichlorophenyl)-2-[2-[[2-(3,4-dichlorophenyl)-2-hydroxyethyl]-methylamino]ethyl-methylamino]ethanol;hydrochloride.

Molecular Properties

Compound Name1-(3,4-dichlorophenyl)-2-[2-[[2-(3,4-dichlorophenyl)-2-hydroxyethyl]-methylamino]ethyl-methylamino]ethanol;hydrochloride
PubChem CID44537013
Molecular FormulaC20H25Cl5N2O2
Molecular Weight502.70 g/mol
Exact Mass500.04
IUPAC Name1-(3,4-dichlorophenyl)-2-[2-[[2-(3,4-dichlorophenyl)-2-hydroxyethyl]-methylamino]ethyl-methylamino]ethanol;hydrochloride
SMILESCN(CCN(C)CC(O)c1ccc(Cl)c(Cl)c1)CC(O)c1ccc(Cl)c(Cl)c1.Cl
InChIInChI=1S/C20H24Cl4N2O2.ClH/c1-25(11-19(27)13-3-5-15(21)17(23)9-13)7-8-26(2)12-20(28)14-4-6-16(22)18(24)10-14;/h3-6,9-10,19-20,27-28H,7-8,11-12H2,1-2H3;1H
InChIKeyLQLKXKGHIIBPHG-UHFFFAOYSA-N
XLogP5.35
TPSA46.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.70
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dichlorophenyl)-2-[2-[[2-(3,4-dichlorophenyl)-2-hydroxyethyl]-methylamino]ethyl-methylamino]ethanol;hydrochloride?
The IUPAC name of 1-(3,4-dichlorophenyl)-2-[2-[[2-(3,4-dichlorophenyl)-2-hydroxyethyl]-methylamino]ethyl-methylamino]ethanol;hydrochloride (CID 44537013) is 1-(3,4-dichlorophenyl)-2-[2-[[2-(3,4-dichlorophenyl)-2-hydroxyethyl]-methylamino]ethyl-methylamino]ethanol;hydrochloride.
What is the SMILES notation for 1-(3,4-dichlorophenyl)-2-[2-[[2-(3,4-dichlorophenyl)-2-hydroxyethyl]-methylamino]ethyl-methylamino]ethanol;hydrochloride?
The canonical SMILES for 1-(3,4-dichlorophenyl)-2-[2-[[2-(3,4-dichlorophenyl)-2-hydroxyethyl]-methylamino]ethyl-methylamino]ethanol;hydrochloride is CN(CCN(C)CC(O)c1ccc(Cl)c(Cl)c1)CC(O)c1ccc(Cl)c(Cl)c1.Cl.
What is the InChIKey of 1-(3,4-dichlorophenyl)-2-[2-[[2-(3,4-dichlorophenyl)-2-hydroxyethyl]-methylamino]ethyl-methylamino]ethanol;hydrochloride?
The InChIKey is LQLKXKGHIIBPHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24Cl4N2O2.ClH/c1-25(11-19(27)13-3-5-15(21)17(23)9-13)7-8-26(2)12-20(28)14-4-6-16(22)18(24)10-14;/h3-6,9-10,19-20,27-28H,7-8,11-12H2,1-2H3;1H.
What are the key properties of 1-(3,4-dichlorophenyl)-2-[2-[[2-(3,4-dichlorophenyl)-2-hydroxyethyl]-methylamino]ethyl-methylamino]ethanol;hydrochloride?
1-(3,4-dichlorophenyl)-2-[2-[[2-(3,4-dichlorophenyl)-2-hydroxyethyl]-methylamino]ethyl-methylamino]ethanol;hydrochloride has a molecular weight of 502.70 g/mol, XLogP of 5.35, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dichlorophenyl)-2-[2-[[2-(3,4-dichlorophenyl)-2-hydroxyethyl]-methylamino]ethyl-methylamino]ethanol;hydrochloride is sourced from PubChem (CID 44537013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).