(1R,2S)-2-amino-2-(3,4-dichlorophenyl)-1-[6-(oxan-4-yloxy)-3-pyridinyl]ethanol;dihydrochloride

C18H22Cl4N2O3 — CID 46893563

IUPAC(1R,2S)-2-amino-2-(3,4-dichlorophenyl)-1-[6-(oxan-4-yloxy)-3-pyridinyl]ethanol;dihydrochloride
SMILESCl.Cl.N[C@@H](c1ccc(Cl)c(Cl)c1)[C@H](O)c1ccc(OC2CCOCC2)nc1
InChIInChI=1S/C18H20Cl2N2O3.2ClH/c19-14-3-1-11(9-15(14)20)17(21)18(23)12-2-4-16(22-10-12)25-13-5-7-24-8-6-13;;/h1-4,9-10,13,17-18,23H,5-8,21H2;2*1H/t17-,18+;;/m0../s1
InChIKeyAWGPRIBSEMMQJR-OAMYOWMRSA-N
MW456.20 g/mol
LogP4.52
Rot. Bonds5

About (1R,2S)-2-amino-2-(3,4-dichlorophenyl)-1-[6-(oxan-4-yloxy)-3-pyridinyl]ethanol;dihydrochloride

(1R,2S)-2-amino-2-(3,4-dichlorophenyl)-1-[6-(oxan-4-yloxy)-3-pyridinyl]ethanol;dihydrochloride (PubChem CID 46893563) has the molecular formula C18H22Cl4N2O3 and a molecular weight of 456.20 g/mol. Its IUPAC name is (1R,2S)-2-amino-2-(3,4-dichlorophenyl)-1-[6-(oxan-4-yloxy)-3-pyridinyl]ethanol;dihydrochloride.

Molecular Properties

Compound Name(1R,2S)-2-amino-2-(3,4-dichlorophenyl)-1-[6-(oxan-4-yloxy)-3-pyridinyl]ethanol;dihydrochloride
PubChem CID46893563
Molecular FormulaC18H22Cl4N2O3
Molecular Weight456.20 g/mol
Exact Mass454.04
IUPAC Name(1R,2S)-2-amino-2-(3,4-dichlorophenyl)-1-[6-(oxan-4-yloxy)-3-pyridinyl]ethanol;dihydrochloride
SMILESCl.Cl.N[C@@H](c1ccc(Cl)c(Cl)c1)[C@H](O)c1ccc(OC2CCOCC2)nc1
InChIInChI=1S/C18H20Cl2N2O3.2ClH/c19-14-3-1-11(9-15(14)20)17(21)18(23)12-2-4-16(22-10-12)25-13-5-7-24-8-6-13;;/h1-4,9-10,13,17-18,23H,5-8,21H2;2*1H/t17-,18+;;/m0../s1
InChIKeyAWGPRIBSEMMQJR-OAMYOWMRSA-N
XLogP4.52
TPSA77.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.20
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1R,2S)-2-amino-2-(3,4-dichlorophenyl)-1-[6-(oxan-4-yloxy)-3-pyridinyl]ethanol;dihydrochloride?
The IUPAC name of (1R,2S)-2-amino-2-(3,4-dichlorophenyl)-1-[6-(oxan-4-yloxy)-3-pyridinyl]ethanol;dihydrochloride (CID 46893563) is (1R,2S)-2-amino-2-(3,4-dichlorophenyl)-1-[6-(oxan-4-yloxy)-3-pyridinyl]ethanol;dihydrochloride.
What is the SMILES notation for (1R,2S)-2-amino-2-(3,4-dichlorophenyl)-1-[6-(oxan-4-yloxy)-3-pyridinyl]ethanol;dihydrochloride?
The canonical SMILES for (1R,2S)-2-amino-2-(3,4-dichlorophenyl)-1-[6-(oxan-4-yloxy)-3-pyridinyl]ethanol;dihydrochloride is Cl.Cl.N[C@@H](c1ccc(Cl)c(Cl)c1)[C@H](O)c1ccc(OC2CCOCC2)nc1.
What is the InChIKey of (1R,2S)-2-amino-2-(3,4-dichlorophenyl)-1-[6-(oxan-4-yloxy)-3-pyridinyl]ethanol;dihydrochloride?
The InChIKey is AWGPRIBSEMMQJR-OAMYOWMRSA-N. The full InChI is InChI=1S/C18H20Cl2N2O3.2ClH/c19-14-3-1-11(9-15(14)20)17(21)18(23)12-2-4-16(22-10-12)25-13-5-7-24-8-6-13;;/h1-4,9-10,13,17-18,23H,5-8,21H2;2*1H/t17-,18+;;/m0../s1.
What are the key properties of (1R,2S)-2-amino-2-(3,4-dichlorophenyl)-1-[6-(oxan-4-yloxy)-3-pyridinyl]ethanol;dihydrochloride?
(1R,2S)-2-amino-2-(3,4-dichlorophenyl)-1-[6-(oxan-4-yloxy)-3-pyridinyl]ethanol;dihydrochloride has a molecular weight of 456.20 g/mol, XLogP of 4.52, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-2-amino-2-(3,4-dichlorophenyl)-1-[6-(oxan-4-yloxy)-3-pyridinyl]ethanol;dihydrochloride is sourced from PubChem (CID 46893563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).