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

C18H22Cl4N2O3 — CID 46893170

IUPAC(1R,2S)-2-amino-2-(3,4-dichlorophenyl)-1-[2-methyl-6-(oxolan-3-yloxy)-3-pyridinyl]ethanol;dihydrochloride
SMILESCc1nc(OC2CCOC2)ccc1[C@@H](O)[C@@H](N)c1ccc(Cl)c(Cl)c1.Cl.Cl
InChIInChI=1S/C18H20Cl2N2O3.2ClH/c1-10-13(3-5-16(22-10)25-12-6-7-24-9-12)18(23)17(21)11-2-4-14(19)15(20)8-11;;/h2-5,8,12,17-18,23H,6-7,9,21H2,1H3;2*1H/t12?,17-,18+;;/m0../s1
InChIKeyOEOFSGKXZKBRCW-OQWLTMHVSA-N
MW456.20 g/mol
LogP4.44
Rot. Bonds5

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

(1R,2S)-2-amino-2-(3,4-dichlorophenyl)-1-[2-methyl-6-(oxolan-3-yloxy)-3-pyridinyl]ethanol;dihydrochloride (PubChem CID 46893170) 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-[2-methyl-6-(oxolan-3-yloxy)-3-pyridinyl]ethanol;dihydrochloride.

Molecular Properties

Compound Name(1R,2S)-2-amino-2-(3,4-dichlorophenyl)-1-[2-methyl-6-(oxolan-3-yloxy)-3-pyridinyl]ethanol;dihydrochloride
PubChem CID46893170
Molecular FormulaC18H22Cl4N2O3
Molecular Weight456.20 g/mol
Exact Mass454.04
IUPAC Name(1R,2S)-2-amino-2-(3,4-dichlorophenyl)-1-[2-methyl-6-(oxolan-3-yloxy)-3-pyridinyl]ethanol;dihydrochloride
SMILESCc1nc(OC2CCOC2)ccc1[C@@H](O)[C@@H](N)c1ccc(Cl)c(Cl)c1.Cl.Cl
InChIInChI=1S/C18H20Cl2N2O3.2ClH/c1-10-13(3-5-16(22-10)25-12-6-7-24-9-12)18(23)17(21)11-2-4-14(19)15(20)8-11;;/h2-5,8,12,17-18,23H,6-7,9,21H2,1H3;2*1H/t12?,17-,18+;;/m0../s1
InChIKeyOEOFSGKXZKBRCW-OQWLTMHVSA-N
XLogP4.44
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 ≤ 54.44
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-[2-methyl-6-(oxolan-3-yloxy)-3-pyridinyl]ethanol;dihydrochloride?
The IUPAC name of (1R,2S)-2-amino-2-(3,4-dichlorophenyl)-1-[2-methyl-6-(oxolan-3-yloxy)-3-pyridinyl]ethanol;dihydrochloride (CID 46893170) is (1R,2S)-2-amino-2-(3,4-dichlorophenyl)-1-[2-methyl-6-(oxolan-3-yloxy)-3-pyridinyl]ethanol;dihydrochloride.
What is the SMILES notation for (1R,2S)-2-amino-2-(3,4-dichlorophenyl)-1-[2-methyl-6-(oxolan-3-yloxy)-3-pyridinyl]ethanol;dihydrochloride?
The canonical SMILES for (1R,2S)-2-amino-2-(3,4-dichlorophenyl)-1-[2-methyl-6-(oxolan-3-yloxy)-3-pyridinyl]ethanol;dihydrochloride is Cc1nc(OC2CCOC2)ccc1[C@@H](O)[C@@H](N)c1ccc(Cl)c(Cl)c1.Cl.Cl.
What is the InChIKey of (1R,2S)-2-amino-2-(3,4-dichlorophenyl)-1-[2-methyl-6-(oxolan-3-yloxy)-3-pyridinyl]ethanol;dihydrochloride?
The InChIKey is OEOFSGKXZKBRCW-OQWLTMHVSA-N. The full InChI is InChI=1S/C18H20Cl2N2O3.2ClH/c1-10-13(3-5-16(22-10)25-12-6-7-24-9-12)18(23)17(21)11-2-4-14(19)15(20)8-11;;/h2-5,8,12,17-18,23H,6-7,9,21H2,1H3;2*1H/t12?,17-,18+;;/m0../s1.
What are the key properties of (1R,2S)-2-amino-2-(3,4-dichlorophenyl)-1-[2-methyl-6-(oxolan-3-yloxy)-3-pyridinyl]ethanol;dihydrochloride?
(1R,2S)-2-amino-2-(3,4-dichlorophenyl)-1-[2-methyl-6-(oxolan-3-yloxy)-3-pyridinyl]ethanol;dihydrochloride has a molecular weight of 456.20 g/mol, XLogP of 4.44, 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-[2-methyl-6-(oxolan-3-yloxy)-3-pyridinyl]ethanol;dihydrochloride is sourced from PubChem (CID 46893170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).