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

C21H29BrClNOS — CID 44522734

IUPAC2-[1-(4-tert-butylsulfanylphenyl)propan-2-ylamino]-1-(3-chlorophenyl)ethanol;hydrobromide
SMILESBr.CC(Cc1ccc(SC(C)(C)C)cc1)NCC(O)c1cccc(Cl)c1
InChIInChI=1S/C21H28ClNOS.BrH/c1-15(23-14-20(24)17-6-5-7-18(22)13-17)12-16-8-10-19(11-9-16)25-21(2,3)4;/h5-11,13,15,20,23-24H,12,14H2,1-4H3;1H
InChIKeyFPQPVBRQPCMQRG-UHFFFAOYSA-N
MW458.89 g/mol
LogP6.06
Rot. Bonds7

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

2-[1-(4-tert-butylsulfanylphenyl)propan-2-ylamino]-1-(3-chlorophenyl)ethanol;hydrobromide (PubChem CID 44522734) has the molecular formula C21H29BrClNOS and a molecular weight of 458.89 g/mol. Its IUPAC name is 2-[1-(4-tert-butylsulfanylphenyl)propan-2-ylamino]-1-(3-chlorophenyl)ethanol;hydrobromide.

Molecular Properties

Compound Name2-[1-(4-tert-butylsulfanylphenyl)propan-2-ylamino]-1-(3-chlorophenyl)ethanol;hydrobromide
PubChem CID44522734
Molecular FormulaC21H29BrClNOS
Molecular Weight458.89 g/mol
Exact Mass457.08
IUPAC Name2-[1-(4-tert-butylsulfanylphenyl)propan-2-ylamino]-1-(3-chlorophenyl)ethanol;hydrobromide
SMILESBr.CC(Cc1ccc(SC(C)(C)C)cc1)NCC(O)c1cccc(Cl)c1
InChIInChI=1S/C21H28ClNOS.BrH/c1-15(23-14-20(24)17-6-5-7-18(22)13-17)12-16-8-10-19(11-9-16)25-21(2,3)4;/h5-11,13,15,20,23-24H,12,14H2,1-4H3;1H
InChIKeyFPQPVBRQPCMQRG-UHFFFAOYSA-N
XLogP6.06
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.89
LogP ≤ 56.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-tert-butylsulfanylphenyl)propan-2-ylamino]-1-(3-chlorophenyl)ethanol;hydrobromide?
The IUPAC name of 2-[1-(4-tert-butylsulfanylphenyl)propan-2-ylamino]-1-(3-chlorophenyl)ethanol;hydrobromide (CID 44522734) is 2-[1-(4-tert-butylsulfanylphenyl)propan-2-ylamino]-1-(3-chlorophenyl)ethanol;hydrobromide.
What is the SMILES notation for 2-[1-(4-tert-butylsulfanylphenyl)propan-2-ylamino]-1-(3-chlorophenyl)ethanol;hydrobromide?
The canonical SMILES for 2-[1-(4-tert-butylsulfanylphenyl)propan-2-ylamino]-1-(3-chlorophenyl)ethanol;hydrobromide is Br.CC(Cc1ccc(SC(C)(C)C)cc1)NCC(O)c1cccc(Cl)c1.
What is the InChIKey of 2-[1-(4-tert-butylsulfanylphenyl)propan-2-ylamino]-1-(3-chlorophenyl)ethanol;hydrobromide?
The InChIKey is FPQPVBRQPCMQRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28ClNOS.BrH/c1-15(23-14-20(24)17-6-5-7-18(22)13-17)12-16-8-10-19(11-9-16)25-21(2,3)4;/h5-11,13,15,20,23-24H,12,14H2,1-4H3;1H.
What are the key properties of 2-[1-(4-tert-butylsulfanylphenyl)propan-2-ylamino]-1-(3-chlorophenyl)ethanol;hydrobromide?
2-[1-(4-tert-butylsulfanylphenyl)propan-2-ylamino]-1-(3-chlorophenyl)ethanol;hydrobromide has a molecular weight of 458.89 g/mol, XLogP of 6.06, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-tert-butylsulfanylphenyl)propan-2-ylamino]-1-(3-chlorophenyl)ethanol;hydrobromide is sourced from PubChem (CID 44522734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).