1-(3-chlorophenyl)-2-[1-[4-(2-methoxyethylsulfanyl)phenyl]propan-2-ylamino]ethanol;hydrochloride

C20H27Cl2NO2S — CID 44522756

IUPAC1-(3-chlorophenyl)-2-[1-[4-(2-methoxyethylsulfanyl)phenyl]propan-2-ylamino]ethanol;hydrochloride
SMILESCOCCSc1ccc(CC(C)NCC(O)c2cccc(Cl)c2)cc1.Cl
InChIInChI=1S/C20H26ClNO2S.ClH/c1-15(22-14-20(23)17-4-3-5-18(21)13-17)12-16-6-8-19(9-7-16)25-11-10-24-2;/h3-9,13,15,20,22-23H,10-12,14H2,1-2H3;1H
InChIKeyORXRZHIGFPDZAI-UHFFFAOYSA-N
MW416.41 g/mol
LogP4.75
Rot. Bonds10

About 1-(3-chlorophenyl)-2-[1-[4-(2-methoxyethylsulfanyl)phenyl]propan-2-ylamino]ethanol;hydrochloride

1-(3-chlorophenyl)-2-[1-[4-(2-methoxyethylsulfanyl)phenyl]propan-2-ylamino]ethanol;hydrochloride (PubChem CID 44522756) has the molecular formula C20H27Cl2NO2S and a molecular weight of 416.41 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-2-[1-[4-(2-methoxyethylsulfanyl)phenyl]propan-2-ylamino]ethanol;hydrochloride.

Molecular Properties

Compound Name1-(3-chlorophenyl)-2-[1-[4-(2-methoxyethylsulfanyl)phenyl]propan-2-ylamino]ethanol;hydrochloride
PubChem CID44522756
Molecular FormulaC20H27Cl2NO2S
Molecular Weight416.41 g/mol
Exact Mass415.11
IUPAC Name1-(3-chlorophenyl)-2-[1-[4-(2-methoxyethylsulfanyl)phenyl]propan-2-ylamino]ethanol;hydrochloride
SMILESCOCCSc1ccc(CC(C)NCC(O)c2cccc(Cl)c2)cc1.Cl
InChIInChI=1S/C20H26ClNO2S.ClH/c1-15(22-14-20(23)17-4-3-5-18(21)13-17)12-16-6-8-19(9-7-16)25-11-10-24-2;/h3-9,13,15,20,22-23H,10-12,14H2,1-2H3;1H
InChIKeyORXRZHIGFPDZAI-UHFFFAOYSA-N
XLogP4.75
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.41
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-2-[1-[4-(2-methoxyethylsulfanyl)phenyl]propan-2-ylamino]ethanol;hydrochloride?
The IUPAC name of 1-(3-chlorophenyl)-2-[1-[4-(2-methoxyethylsulfanyl)phenyl]propan-2-ylamino]ethanol;hydrochloride (CID 44522756) is 1-(3-chlorophenyl)-2-[1-[4-(2-methoxyethylsulfanyl)phenyl]propan-2-ylamino]ethanol;hydrochloride.
What is the SMILES notation for 1-(3-chlorophenyl)-2-[1-[4-(2-methoxyethylsulfanyl)phenyl]propan-2-ylamino]ethanol;hydrochloride?
The canonical SMILES for 1-(3-chlorophenyl)-2-[1-[4-(2-methoxyethylsulfanyl)phenyl]propan-2-ylamino]ethanol;hydrochloride is COCCSc1ccc(CC(C)NCC(O)c2cccc(Cl)c2)cc1.Cl.
What is the InChIKey of 1-(3-chlorophenyl)-2-[1-[4-(2-methoxyethylsulfanyl)phenyl]propan-2-ylamino]ethanol;hydrochloride?
The InChIKey is ORXRZHIGFPDZAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26ClNO2S.ClH/c1-15(22-14-20(23)17-4-3-5-18(21)13-17)12-16-6-8-19(9-7-16)25-11-10-24-2;/h3-9,13,15,20,22-23H,10-12,14H2,1-2H3;1H.
What are the key properties of 1-(3-chlorophenyl)-2-[1-[4-(2-methoxyethylsulfanyl)phenyl]propan-2-ylamino]ethanol;hydrochloride?
1-(3-chlorophenyl)-2-[1-[4-(2-methoxyethylsulfanyl)phenyl]propan-2-ylamino]ethanol;hydrochloride has a molecular weight of 416.41 g/mol, XLogP of 4.75, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-2-[1-[4-(2-methoxyethylsulfanyl)phenyl]propan-2-ylamino]ethanol;hydrochloride is sourced from PubChem (CID 44522756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).