3-[1-(4-bromo-2-chlorophenyl)ethylamino]-2-methylsulfanylbutan-1-ol

C13H19BrClNOS — CID 106159083

IUPAC3-[1-(4-bromo-2-chlorophenyl)ethylamino]-2-methylsulfanylbutan-1-ol
SMILESCSC(CO)C(C)NC(C)c1ccc(Br)cc1Cl
InChIInChI=1S/C13H19BrClNOS/c1-8(16-9(2)13(7-17)18-3)11-5-4-10(14)6-12(11)15/h4-6,8-9,13,16-17H,7H2,1-3H3
InChIKeyIXJHIUNTBJOACT-UHFFFAOYSA-N
MW352.73 g/mol
LogP3.87
Rot. Bonds6

About 3-[1-(4-bromo-2-chlorophenyl)ethylamino]-2-methylsulfanylbutan-1-ol

3-[1-(4-bromo-2-chlorophenyl)ethylamino]-2-methylsulfanylbutan-1-ol (PubChem CID 106159083) has the molecular formula C13H19BrClNOS and a molecular weight of 352.73 g/mol. Its IUPAC name is 3-[1-(4-bromo-2-chlorophenyl)ethylamino]-2-methylsulfanylbutan-1-ol.

Molecular Properties

Compound Name3-[1-(4-bromo-2-chlorophenyl)ethylamino]-2-methylsulfanylbutan-1-ol
PubChem CID106159083
Molecular FormulaC13H19BrClNOS
Molecular Weight352.73 g/mol
Exact Mass351.01
IUPAC Name3-[1-(4-bromo-2-chlorophenyl)ethylamino]-2-methylsulfanylbutan-1-ol
SMILESCSC(CO)C(C)NC(C)c1ccc(Br)cc1Cl
InChIInChI=1S/C13H19BrClNOS/c1-8(16-9(2)13(7-17)18-3)11-5-4-10(14)6-12(11)15/h4-6,8-9,13,16-17H,7H2,1-3H3
InChIKeyIXJHIUNTBJOACT-UHFFFAOYSA-N
XLogP3.87
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.73
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[1-(4-bromophenyl)ethylamino]-2-methylsulfanylbutan-1-ol
CID 111755654
3-[1-(3,4-dichlorophenyl)ethylamino]-2-methylsulfanylbutan-1-ol
CID 103785111
5-bromo-2-chloro-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)benzamide
CID 103798744
N-[1-(4-bromo-2-chlorophenyl)ethyl]-2-methylpentan-3-amine
CID 82774823
N-[1-(4-bromo-2-chlorophenyl)ethyl]-1-(4-methylsulfanylphenyl)ethanamine
CID 82777077
(1S)-N-[1-(4-bromo-2-chlorophenyl)ethyl]-1-(3-chlorophenyl)ethanamine
CID 82773741
N-[1-(4-bromo-2-chlorophenyl)ethyl]hexan-3-amine
CID 82773338
2-[1-(4-bromo-2-chlorophenyl)ethylamino]-3-methylbutanoic acid
CID 82773931
1-(4-bromo-2-chlorophenyl)-N-[1-(5-methylthiophen-2-yl)ethyl]ethanamine
CID 82773617
2-[1-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]ethyl]-4-methoxyphenol
CID 104582622
4-bromo-N-[1-(4-bromo-2-chlorophenyl)ethyl]-2-chloroaniline
CID 82773321
1-(4-bromo-2-chlorophenyl)-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]ethanamine
CID 82774817

Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-bromo-2-chlorophenyl)ethylamino]-2-methylsulfanylbutan-1-ol?
The IUPAC name of 3-[1-(4-bromo-2-chlorophenyl)ethylamino]-2-methylsulfanylbutan-1-ol (CID 106159083) is 3-[1-(4-bromo-2-chlorophenyl)ethylamino]-2-methylsulfanylbutan-1-ol.
What is the SMILES notation for 3-[1-(4-bromo-2-chlorophenyl)ethylamino]-2-methylsulfanylbutan-1-ol?
The canonical SMILES for 3-[1-(4-bromo-2-chlorophenyl)ethylamino]-2-methylsulfanylbutan-1-ol is CSC(CO)C(C)NC(C)c1ccc(Br)cc1Cl.
What is the InChIKey of 3-[1-(4-bromo-2-chlorophenyl)ethylamino]-2-methylsulfanylbutan-1-ol?
The InChIKey is IXJHIUNTBJOACT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrClNOS/c1-8(16-9(2)13(7-17)18-3)11-5-4-10(14)6-12(11)15/h4-6,8-9,13,16-17H,7H2,1-3H3.
What are the key properties of 3-[1-(4-bromo-2-chlorophenyl)ethylamino]-2-methylsulfanylbutan-1-ol?
3-[1-(4-bromo-2-chlorophenyl)ethylamino]-2-methylsulfanylbutan-1-ol has a molecular weight of 352.73 g/mol, XLogP of 3.87, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-bromo-2-chlorophenyl)ethylamino]-2-methylsulfanylbutan-1-ol is sourced from PubChem (CID 106159083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).