1-(3-chlorophenyl)-2-[1-(4-heptylsulfanylphenyl)propan-2-ylamino]ethanol;hydrobromide

C24H35BrClNOS — CID 44522736

IUPAC1-(3-chlorophenyl)-2-[1-(4-heptylsulfanylphenyl)propan-2-ylamino]ethanol;hydrobromide
SMILESBr.CCCCCCCSc1ccc(CC(C)NCC(O)c2cccc(Cl)c2)cc1
InChIInChI=1S/C24H34ClNOS.BrH/c1-3-4-5-6-7-15-28-23-13-11-20(12-14-23)16-19(2)26-18-24(27)21-9-8-10-22(25)17-21;/h8-14,17,19,24,26-27H,3-7,15-16,18H2,1-2H3;1H
InChIKeyNUCNCLIAPQHFOF-UHFFFAOYSA-N
MW500.97 g/mol
LogP7.23
Rot. Bonds13

About 1-(3-chlorophenyl)-2-[1-(4-heptylsulfanylphenyl)propan-2-ylamino]ethanol;hydrobromide

1-(3-chlorophenyl)-2-[1-(4-heptylsulfanylphenyl)propan-2-ylamino]ethanol;hydrobromide (PubChem CID 44522736) has the molecular formula C24H35BrClNOS and a molecular weight of 500.97 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-2-[1-(4-heptylsulfanylphenyl)propan-2-ylamino]ethanol;hydrobromide.

Molecular Properties

Compound Name1-(3-chlorophenyl)-2-[1-(4-heptylsulfanylphenyl)propan-2-ylamino]ethanol;hydrobromide
PubChem CID44522736
Molecular FormulaC24H35BrClNOS
Molecular Weight500.97 g/mol
Exact Mass499.13
IUPAC Name1-(3-chlorophenyl)-2-[1-(4-heptylsulfanylphenyl)propan-2-ylamino]ethanol;hydrobromide
SMILESBr.CCCCCCCSc1ccc(CC(C)NCC(O)c2cccc(Cl)c2)cc1
InChIInChI=1S/C24H34ClNOS.BrH/c1-3-4-5-6-7-15-28-23-13-11-20(12-14-23)16-19(2)26-18-24(27)21-9-8-10-22(25)17-21;/h8-14,17,19,24,26-27H,3-7,15-16,18H2,1-2H3;1H
InChIKeyNUCNCLIAPQHFOF-UHFFFAOYSA-N
XLogP7.23
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.97
LogP ≤ 57.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-heptylsulfanylphenyl)propan-2-ylamino]ethanol;hydrobromide?
The IUPAC name of 1-(3-chlorophenyl)-2-[1-(4-heptylsulfanylphenyl)propan-2-ylamino]ethanol;hydrobromide (CID 44522736) is 1-(3-chlorophenyl)-2-[1-(4-heptylsulfanylphenyl)propan-2-ylamino]ethanol;hydrobromide.
What is the SMILES notation for 1-(3-chlorophenyl)-2-[1-(4-heptylsulfanylphenyl)propan-2-ylamino]ethanol;hydrobromide?
The canonical SMILES for 1-(3-chlorophenyl)-2-[1-(4-heptylsulfanylphenyl)propan-2-ylamino]ethanol;hydrobromide is Br.CCCCCCCSc1ccc(CC(C)NCC(O)c2cccc(Cl)c2)cc1.
What is the InChIKey of 1-(3-chlorophenyl)-2-[1-(4-heptylsulfanylphenyl)propan-2-ylamino]ethanol;hydrobromide?
The InChIKey is NUCNCLIAPQHFOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34ClNOS.BrH/c1-3-4-5-6-7-15-28-23-13-11-20(12-14-23)16-19(2)26-18-24(27)21-9-8-10-22(25)17-21;/h8-14,17,19,24,26-27H,3-7,15-16,18H2,1-2H3;1H.
What are the key properties of 1-(3-chlorophenyl)-2-[1-(4-heptylsulfanylphenyl)propan-2-ylamino]ethanol;hydrobromide?
1-(3-chlorophenyl)-2-[1-(4-heptylsulfanylphenyl)propan-2-ylamino]ethanol;hydrobromide has a molecular weight of 500.97 g/mol, XLogP of 7.23, 13 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-heptylsulfanylphenyl)propan-2-ylamino]ethanol;hydrobromide is sourced from PubChem (CID 44522736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).