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

C18H21Cl3N2O3 — CID 162309530

IUPAC(1R,2S)-2-amino-2-(3,4-dichlorophenyl)-1-[5-methyl-6-(oxolan-3-yloxy)-3-pyridinyl]ethanol;hydrochloride
SMILESCc1cc([C@@H](O)[C@@H](N)c2ccc(Cl)c(Cl)c2)cnc1OC1CCOC1.Cl
InChIInChI=1S/C18H20Cl2N2O3.ClH/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;1H/t13?,16-,17+;/m0./s1
InChIKeyBXQRCJHFWNKCRR-UJTDZKIPSA-N
MW419.74 g/mol
LogP4.02
Rot. Bonds5

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

(1R,2S)-2-amino-2-(3,4-dichlorophenyl)-1-[5-methyl-6-(oxolan-3-yloxy)-3-pyridinyl]ethanol;hydrochloride (PubChem CID 162309530) has the molecular formula C18H21Cl3N2O3 and a molecular weight of 419.74 g/mol. Its IUPAC name is (1R,2S)-2-amino-2-(3,4-dichlorophenyl)-1-[5-methyl-6-(oxolan-3-yloxy)-3-pyridinyl]ethanol;hydrochloride.

Molecular Properties

Compound Name(1R,2S)-2-amino-2-(3,4-dichlorophenyl)-1-[5-methyl-6-(oxolan-3-yloxy)-3-pyridinyl]ethanol;hydrochloride
PubChem CID162309530
Molecular FormulaC18H21Cl3N2O3
Molecular Weight419.74 g/mol
Exact Mass418.06
IUPAC Name(1R,2S)-2-amino-2-(3,4-dichlorophenyl)-1-[5-methyl-6-(oxolan-3-yloxy)-3-pyridinyl]ethanol;hydrochloride
SMILESCc1cc([C@@H](O)[C@@H](N)c2ccc(Cl)c(Cl)c2)cnc1OC1CCOC1.Cl
InChIInChI=1S/C18H20Cl2N2O3.ClH/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;1H/t13?,16-,17+;/m0./s1
InChIKeyBXQRCJHFWNKCRR-UJTDZKIPSA-N
XLogP4.02
TPSA77.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.74
LogP ≤ 54.02
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;hydrochloride?
The IUPAC name of (1R,2S)-2-amino-2-(3,4-dichlorophenyl)-1-[5-methyl-6-(oxolan-3-yloxy)-3-pyridinyl]ethanol;hydrochloride (CID 162309530) is (1R,2S)-2-amino-2-(3,4-dichlorophenyl)-1-[5-methyl-6-(oxolan-3-yloxy)-3-pyridinyl]ethanol;hydrochloride.
What is the SMILES notation for (1R,2S)-2-amino-2-(3,4-dichlorophenyl)-1-[5-methyl-6-(oxolan-3-yloxy)-3-pyridinyl]ethanol;hydrochloride?
The canonical SMILES for (1R,2S)-2-amino-2-(3,4-dichlorophenyl)-1-[5-methyl-6-(oxolan-3-yloxy)-3-pyridinyl]ethanol;hydrochloride is Cc1cc([C@@H](O)[C@@H](N)c2ccc(Cl)c(Cl)c2)cnc1OC1CCOC1.Cl.
What is the InChIKey of (1R,2S)-2-amino-2-(3,4-dichlorophenyl)-1-[5-methyl-6-(oxolan-3-yloxy)-3-pyridinyl]ethanol;hydrochloride?
The InChIKey is BXQRCJHFWNKCRR-UJTDZKIPSA-N. The full InChI is InChI=1S/C18H20Cl2N2O3.ClH/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;1H/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;hydrochloride?
(1R,2S)-2-amino-2-(3,4-dichlorophenyl)-1-[5-methyl-6-(oxolan-3-yloxy)-3-pyridinyl]ethanol;hydrochloride has a molecular weight of 419.74 g/mol, XLogP of 4.02, 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;hydrochloride is sourced from PubChem (CID 162309530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).