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

C19H22Cl2N2O3 — CID 46893305

IUPAC(1R,2S)-2-amino-2-(3,4-dichlorophenyl)-1-[2-methyl-6-(oxan-4-yloxy)-3-pyridinyl]ethanol
SMILESCc1nc(OC2CCOCC2)ccc1[C@@H](O)[C@@H](N)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C19H22Cl2N2O3/c1-11-14(3-5-17(23-11)26-13-6-8-25-9-7-13)19(24)18(22)12-2-4-15(20)16(21)10-12/h2-5,10,13,18-19,24H,6-9,22H2,1H3/t18-,19+/m0/s1
InChIKeyIWPKKRGUAKBANR-RBUKOAKNSA-N
MW397.30 g/mol
LogP3.99
Rot. Bonds5

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

(1R,2S)-2-amino-2-(3,4-dichlorophenyl)-1-[2-methyl-6-(oxan-4-yloxy)-3-pyridinyl]ethanol (PubChem CID 46893305) has the molecular formula C19H22Cl2N2O3 and a molecular weight of 397.30 g/mol. Its IUPAC name is (1R,2S)-2-amino-2-(3,4-dichlorophenyl)-1-[2-methyl-6-(oxan-4-yloxy)-3-pyridinyl]ethanol.

Molecular Properties

Compound Name(1R,2S)-2-amino-2-(3,4-dichlorophenyl)-1-[2-methyl-6-(oxan-4-yloxy)-3-pyridinyl]ethanol
PubChem CID46893305
Molecular FormulaC19H22Cl2N2O3
Molecular Weight397.30 g/mol
Exact Mass396.10
IUPAC Name(1R,2S)-2-amino-2-(3,4-dichlorophenyl)-1-[2-methyl-6-(oxan-4-yloxy)-3-pyridinyl]ethanol
SMILESCc1nc(OC2CCOCC2)ccc1[C@@H](O)[C@@H](N)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C19H22Cl2N2O3/c1-11-14(3-5-17(23-11)26-13-6-8-25-9-7-13)19(24)18(22)12-2-4-15(20)16(21)10-12/h2-5,10,13,18-19,24H,6-9,22H2,1H3/t18-,19+/m0/s1
InChIKeyIWPKKRGUAKBANR-RBUKOAKNSA-N
XLogP3.99
TPSA77.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.30
LogP ≤ 53.99
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-(oxan-4-yloxy)-3-pyridinyl]ethanol?
The IUPAC name of (1R,2S)-2-amino-2-(3,4-dichlorophenyl)-1-[2-methyl-6-(oxan-4-yloxy)-3-pyridinyl]ethanol (CID 46893305) is (1R,2S)-2-amino-2-(3,4-dichlorophenyl)-1-[2-methyl-6-(oxan-4-yloxy)-3-pyridinyl]ethanol.
What is the SMILES notation for (1R,2S)-2-amino-2-(3,4-dichlorophenyl)-1-[2-methyl-6-(oxan-4-yloxy)-3-pyridinyl]ethanol?
The canonical SMILES for (1R,2S)-2-amino-2-(3,4-dichlorophenyl)-1-[2-methyl-6-(oxan-4-yloxy)-3-pyridinyl]ethanol is Cc1nc(OC2CCOCC2)ccc1[C@@H](O)[C@@H](N)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of (1R,2S)-2-amino-2-(3,4-dichlorophenyl)-1-[2-methyl-6-(oxan-4-yloxy)-3-pyridinyl]ethanol?
The InChIKey is IWPKKRGUAKBANR-RBUKOAKNSA-N. The full InChI is InChI=1S/C19H22Cl2N2O3/c1-11-14(3-5-17(23-11)26-13-6-8-25-9-7-13)19(24)18(22)12-2-4-15(20)16(21)10-12/h2-5,10,13,18-19,24H,6-9,22H2,1H3/t18-,19+/m0/s1.
What are the key properties of (1R,2S)-2-amino-2-(3,4-dichlorophenyl)-1-[2-methyl-6-(oxan-4-yloxy)-3-pyridinyl]ethanol?
(1R,2S)-2-amino-2-(3,4-dichlorophenyl)-1-[2-methyl-6-(oxan-4-yloxy)-3-pyridinyl]ethanol has a molecular weight of 397.30 g/mol, XLogP of 3.99, 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-(oxan-4-yloxy)-3-pyridinyl]ethanol is sourced from PubChem (CID 46893305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).