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

C17H18Cl2N2O3 — CID 46893427

IUPAC(1R,2S)-2-amino-2-(3,4-dichlorophenyl)-1-[6-(oxolan-3-yloxy)-3-pyridinyl]ethanol
SMILESN[C@@H](c1ccc(Cl)c(Cl)c1)[C@H](O)c1ccc(OC2CCOC2)nc1
InChIInChI=1S/C17H18Cl2N2O3/c18-13-3-1-10(7-14(13)19)16(20)17(22)11-2-4-15(21-8-11)24-12-5-6-23-9-12/h1-4,7-8,12,16-17,22H,5-6,9,20H2/t12?,16-,17+/m0/s1
InChIKeyFWHHSSBCFDJPFP-CRRZLINXSA-N
MW369.25 g/mol
LogP3.29
Rot. Bonds5

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

(1R,2S)-2-amino-2-(3,4-dichlorophenyl)-1-[6-(oxolan-3-yloxy)-3-pyridinyl]ethanol (PubChem CID 46893427) has the molecular formula C17H18Cl2N2O3 and a molecular weight of 369.25 g/mol. Its IUPAC name is (1R,2S)-2-amino-2-(3,4-dichlorophenyl)-1-[6-(oxolan-3-yloxy)-3-pyridinyl]ethanol.

Molecular Properties

Compound Name(1R,2S)-2-amino-2-(3,4-dichlorophenyl)-1-[6-(oxolan-3-yloxy)-3-pyridinyl]ethanol
PubChem CID46893427
Molecular FormulaC17H18Cl2N2O3
Molecular Weight369.25 g/mol
Exact Mass368.07
IUPAC Name(1R,2S)-2-amino-2-(3,4-dichlorophenyl)-1-[6-(oxolan-3-yloxy)-3-pyridinyl]ethanol
SMILESN[C@@H](c1ccc(Cl)c(Cl)c1)[C@H](O)c1ccc(OC2CCOC2)nc1
InChIInChI=1S/C17H18Cl2N2O3/c18-13-3-1-10(7-14(13)19)16(20)17(22)11-2-4-15(21-8-11)24-12-5-6-23-9-12/h1-4,7-8,12,16-17,22H,5-6,9,20H2/t12?,16-,17+/m0/s1
InChIKeyFWHHSSBCFDJPFP-CRRZLINXSA-N
XLogP3.29
TPSA77.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.25
LogP ≤ 53.29
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-(oxolan-3-yloxy)-3-pyridinyl]ethanol?
The IUPAC name of (1R,2S)-2-amino-2-(3,4-dichlorophenyl)-1-[6-(oxolan-3-yloxy)-3-pyridinyl]ethanol (CID 46893427) is (1R,2S)-2-amino-2-(3,4-dichlorophenyl)-1-[6-(oxolan-3-yloxy)-3-pyridinyl]ethanol.
What is the SMILES notation for (1R,2S)-2-amino-2-(3,4-dichlorophenyl)-1-[6-(oxolan-3-yloxy)-3-pyridinyl]ethanol?
The canonical SMILES for (1R,2S)-2-amino-2-(3,4-dichlorophenyl)-1-[6-(oxolan-3-yloxy)-3-pyridinyl]ethanol is N[C@@H](c1ccc(Cl)c(Cl)c1)[C@H](O)c1ccc(OC2CCOC2)nc1.
What is the InChIKey of (1R,2S)-2-amino-2-(3,4-dichlorophenyl)-1-[6-(oxolan-3-yloxy)-3-pyridinyl]ethanol?
The InChIKey is FWHHSSBCFDJPFP-CRRZLINXSA-N. The full InChI is InChI=1S/C17H18Cl2N2O3/c18-13-3-1-10(7-14(13)19)16(20)17(22)11-2-4-15(21-8-11)24-12-5-6-23-9-12/h1-4,7-8,12,16-17,22H,5-6,9,20H2/t12?,16-,17+/m0/s1.
What are the key properties of (1R,2S)-2-amino-2-(3,4-dichlorophenyl)-1-[6-(oxolan-3-yloxy)-3-pyridinyl]ethanol?
(1R,2S)-2-amino-2-(3,4-dichlorophenyl)-1-[6-(oxolan-3-yloxy)-3-pyridinyl]ethanol has a molecular weight of 369.25 g/mol, XLogP of 3.29, 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-(oxolan-3-yloxy)-3-pyridinyl]ethanol is sourced from PubChem (CID 46893427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).