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

C20H27Cl2NOS — CID 44522722

IUPAC1-(3-chlorophenyl)-2-[1-(4-propan-2-ylsulfanylphenyl)propan-2-ylamino]ethanol;hydrochloride
SMILESCC(Cc1ccc(SC(C)C)cc1)NCC(O)c1cccc(Cl)c1.Cl
InChIInChI=1S/C20H26ClNOS.ClH/c1-14(2)24-19-9-7-16(8-10-19)11-15(3)22-13-20(23)17-5-4-6-18(21)12-17;/h4-10,12,14-15,20,22-23H,11,13H2,1-3H3;1H
InChIKeyISTYQLMCEWDSFM-UHFFFAOYSA-N
MW400.42 g/mol
LogP5.52
Rot. Bonds8

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

1-(3-chlorophenyl)-2-[1-(4-propan-2-ylsulfanylphenyl)propan-2-ylamino]ethanol;hydrochloride (PubChem CID 44522722) has the molecular formula C20H27Cl2NOS and a molecular weight of 400.42 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-2-[1-(4-propan-2-ylsulfanylphenyl)propan-2-ylamino]ethanol;hydrochloride.

Molecular Properties

Compound Name1-(3-chlorophenyl)-2-[1-(4-propan-2-ylsulfanylphenyl)propan-2-ylamino]ethanol;hydrochloride
PubChem CID44522722
Molecular FormulaC20H27Cl2NOS
Molecular Weight400.42 g/mol
Exact Mass399.12
IUPAC Name1-(3-chlorophenyl)-2-[1-(4-propan-2-ylsulfanylphenyl)propan-2-ylamino]ethanol;hydrochloride
SMILESCC(Cc1ccc(SC(C)C)cc1)NCC(O)c1cccc(Cl)c1.Cl
InChIInChI=1S/C20H26ClNOS.ClH/c1-14(2)24-19-9-7-16(8-10-19)11-15(3)22-13-20(23)17-5-4-6-18(21)12-17;/h4-10,12,14-15,20,22-23H,11,13H2,1-3H3;1H
InChIKeyISTYQLMCEWDSFM-UHFFFAOYSA-N
XLogP5.52
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.42
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-2-[1-(4-propan-2-ylsulfanylphenyl)propan-2-ylamino]ethanol;hydrochloride?
The IUPAC name of 1-(3-chlorophenyl)-2-[1-(4-propan-2-ylsulfanylphenyl)propan-2-ylamino]ethanol;hydrochloride (CID 44522722) is 1-(3-chlorophenyl)-2-[1-(4-propan-2-ylsulfanylphenyl)propan-2-ylamino]ethanol;hydrochloride.
What is the SMILES notation for 1-(3-chlorophenyl)-2-[1-(4-propan-2-ylsulfanylphenyl)propan-2-ylamino]ethanol;hydrochloride?
The canonical SMILES for 1-(3-chlorophenyl)-2-[1-(4-propan-2-ylsulfanylphenyl)propan-2-ylamino]ethanol;hydrochloride is CC(Cc1ccc(SC(C)C)cc1)NCC(O)c1cccc(Cl)c1.Cl.
What is the InChIKey of 1-(3-chlorophenyl)-2-[1-(4-propan-2-ylsulfanylphenyl)propan-2-ylamino]ethanol;hydrochloride?
The InChIKey is ISTYQLMCEWDSFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26ClNOS.ClH/c1-14(2)24-19-9-7-16(8-10-19)11-15(3)22-13-20(23)17-5-4-6-18(21)12-17;/h4-10,12,14-15,20,22-23H,11,13H2,1-3H3;1H.
What are the key properties of 1-(3-chlorophenyl)-2-[1-(4-propan-2-ylsulfanylphenyl)propan-2-ylamino]ethanol;hydrochloride?
1-(3-chlorophenyl)-2-[1-(4-propan-2-ylsulfanylphenyl)propan-2-ylamino]ethanol;hydrochloride has a molecular weight of 400.42 g/mol, XLogP of 5.52, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-2-[1-(4-propan-2-ylsulfanylphenyl)propan-2-ylamino]ethanol;hydrochloride is sourced from PubChem (CID 44522722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).