(1R,2S)-2-amino-2-(3,4-dichlorophenyl)-1-[5-methyl-6-(oxolan-3-yloxy)-3-pyridinyl]ethanol

C18H20Cl2N2O3 — CID 46893955

IUPAC(1R,2S)-2-amino-2-(3,4-dichlorophenyl)-1-[5-methyl-6-(oxolan-3-yloxy)-3-pyridinyl]ethanol
SMILESCc1cc([C@@H](O)[C@@H](N)c2ccc(Cl)c(Cl)c2)cnc1OC1CCOC1
InChIInChI=1S/C18H20Cl2N2O3/c1-10-6-12(8-22-18(10)25-13-4-5-24-9-13)17(23)16(21)11-2-3-14(19)15(20)7-11/h2-3,6-8,13,16-17,23H,4-5,9,21H2,1H3/t13?,16-,17+/m0/s1
InChIKeyDOVHTLWTSMZYBZ-ZMKYACIDSA-N
MW383.28 g/mol
LogP3.60
Rot. Bonds5

About (1R,2S)-2-amino-2-(3,4-dichlorophenyl)-1-[5-methyl-6-(oxolan-3-yloxy)-3-pyridinyl]ethanol

(1R,2S)-2-amino-2-(3,4-dichlorophenyl)-1-[5-methyl-6-(oxolan-3-yloxy)-3-pyridinyl]ethanol (PubChem CID 46893955) has the molecular formula C18H20Cl2N2O3 and a molecular weight of 383.28 g/mol. Its IUPAC name is (1R,2S)-2-amino-2-(3,4-dichlorophenyl)-1-[5-methyl-6-(oxolan-3-yloxy)-3-pyridinyl]ethanol.

Molecular Properties

Compound Name(1R,2S)-2-amino-2-(3,4-dichlorophenyl)-1-[5-methyl-6-(oxolan-3-yloxy)-3-pyridinyl]ethanol
PubChem CID46893955
Molecular FormulaC18H20Cl2N2O3
Molecular Weight383.28 g/mol
Exact Mass382.09
IUPAC Name(1R,2S)-2-amino-2-(3,4-dichlorophenyl)-1-[5-methyl-6-(oxolan-3-yloxy)-3-pyridinyl]ethanol
SMILESCc1cc([C@@H](O)[C@@H](N)c2ccc(Cl)c(Cl)c2)cnc1OC1CCOC1
InChIInChI=1S/C18H20Cl2N2O3/c1-10-6-12(8-22-18(10)25-13-4-5-24-9-13)17(23)16(21)11-2-3-14(19)15(20)7-11/h2-3,6-8,13,16-17,23H,4-5,9,21H2,1H3/t13?,16-,17+/m0/s1
InChIKeyDOVHTLWTSMZYBZ-ZMKYACIDSA-N
XLogP3.60
TPSA77.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.28
LogP ≤ 53.60
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-[5-methyl-6-(oxolan-3-yloxy)-3-pyridinyl]ethanol?
The IUPAC name of (1R,2S)-2-amino-2-(3,4-dichlorophenyl)-1-[5-methyl-6-(oxolan-3-yloxy)-3-pyridinyl]ethanol (CID 46893955) is (1R,2S)-2-amino-2-(3,4-dichlorophenyl)-1-[5-methyl-6-(oxolan-3-yloxy)-3-pyridinyl]ethanol.
What is the SMILES notation for (1R,2S)-2-amino-2-(3,4-dichlorophenyl)-1-[5-methyl-6-(oxolan-3-yloxy)-3-pyridinyl]ethanol?
The canonical SMILES for (1R,2S)-2-amino-2-(3,4-dichlorophenyl)-1-[5-methyl-6-(oxolan-3-yloxy)-3-pyridinyl]ethanol is Cc1cc([C@@H](O)[C@@H](N)c2ccc(Cl)c(Cl)c2)cnc1OC1CCOC1.
What is the InChIKey of (1R,2S)-2-amino-2-(3,4-dichlorophenyl)-1-[5-methyl-6-(oxolan-3-yloxy)-3-pyridinyl]ethanol?
The InChIKey is DOVHTLWTSMZYBZ-ZMKYACIDSA-N. The full InChI is InChI=1S/C18H20Cl2N2O3/c1-10-6-12(8-22-18(10)25-13-4-5-24-9-13)17(23)16(21)11-2-3-14(19)15(20)7-11/h2-3,6-8,13,16-17,23H,4-5,9,21H2,1H3/t13?,16-,17+/m0/s1.
What are the key properties of (1R,2S)-2-amino-2-(3,4-dichlorophenyl)-1-[5-methyl-6-(oxolan-3-yloxy)-3-pyridinyl]ethanol?
(1R,2S)-2-amino-2-(3,4-dichlorophenyl)-1-[5-methyl-6-(oxolan-3-yloxy)-3-pyridinyl]ethanol has a molecular weight of 383.28 g/mol, XLogP of 3.60, 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-[5-methyl-6-(oxolan-3-yloxy)-3-pyridinyl]ethanol is sourced from PubChem (CID 46893955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).