3-[1-(3,4-dichlorophenyl)ethylamino]-2-methylsulfanylbutan-1-ol

C13H19Cl2NOS — CID 103785111

IUPAC3-[1-(3,4-dichlorophenyl)ethylamino]-2-methylsulfanylbutan-1-ol
SMILESCSC(CO)C(C)NC(C)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C13H19Cl2NOS/c1-8(16-9(2)13(7-17)18-3)10-4-5-11(14)12(15)6-10/h4-6,8-9,13,16-17H,7H2,1-3H3
InChIKeyFUJKANORJYZIQH-UHFFFAOYSA-N
MW308.27 g/mol
LogP3.76
Rot. Bonds6

About 3-[1-(3,4-dichlorophenyl)ethylamino]-2-methylsulfanylbutan-1-ol

3-[1-(3,4-dichlorophenyl)ethylamino]-2-methylsulfanylbutan-1-ol (PubChem CID 103785111) has the molecular formula C13H19Cl2NOS and a molecular weight of 308.27 g/mol. Its IUPAC name is 3-[1-(3,4-dichlorophenyl)ethylamino]-2-methylsulfanylbutan-1-ol.

Molecular Properties

Compound Name3-[1-(3,4-dichlorophenyl)ethylamino]-2-methylsulfanylbutan-1-ol
PubChem CID103785111
Molecular FormulaC13H19Cl2NOS
Molecular Weight308.27 g/mol
Exact Mass307.06
IUPAC Name3-[1-(3,4-dichlorophenyl)ethylamino]-2-methylsulfanylbutan-1-ol
SMILESCSC(CO)C(C)NC(C)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C13H19Cl2NOS/c1-8(16-9(2)13(7-17)18-3)10-4-5-11(14)12(15)6-10/h4-6,8-9,13,16-17H,7H2,1-3H3
InChIKeyFUJKANORJYZIQH-UHFFFAOYSA-N
XLogP3.76
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.27
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[1-(3,4-dichlorophenyl)ethylamino]-2-methylbutan-1-ol
CID 115722751
3-[1-(4-tert-butylphenyl)ethylamino]-2-methylsulfanylbutan-1-ol
CID 103717083
(2R)-2-[[(1S)-1-(3,4-dichlorophenyl)ethyl]amino]propan-1-ol
CID 93082510
3-[1-(4-bromophenyl)ethylamino]-2-methylsulfanylbutan-1-ol
CID 111755654
3-[1-(3-fluoro-4-methoxyphenyl)ethylamino]-2-methylsulfanylbutan-1-ol
CID 103785121
N-[1-(3,4-dichlorophenyl)ethyl]-3-methylpentan-2-amine
CID 43102306
3-[1-(1-methylpyrazol-4-yl)ethylamino]-2-methylsulfanylbutan-1-ol
CID 115722526
3-[1-(4-chloro-3-fluorophenyl)ethylamino]-2-methylbutan-1-ol
CID 115879364
(2R)-2-(3,4-dichlorophenyl)propan-1-ol
CID 97044410
3-[[3-(3,4-dichlorophenoxy)-2-hydroxypropyl]amino]-2-methylsulfanylbutan-1-ol
CID 106160479
N-[1-(3,4-dichlorophenyl)ethyl]-5-methylhexan-2-amine
CID 43108567
2-methylsulfanyl-3-[1-(5-methylthiophen-2-yl)ethylamino]butan-1-ol
CID 115722509

Frequently Asked Questions

What is the IUPAC name of 3-[1-(3,4-dichlorophenyl)ethylamino]-2-methylsulfanylbutan-1-ol?
The IUPAC name of 3-[1-(3,4-dichlorophenyl)ethylamino]-2-methylsulfanylbutan-1-ol (CID 103785111) is 3-[1-(3,4-dichlorophenyl)ethylamino]-2-methylsulfanylbutan-1-ol.
What is the SMILES notation for 3-[1-(3,4-dichlorophenyl)ethylamino]-2-methylsulfanylbutan-1-ol?
The canonical SMILES for 3-[1-(3,4-dichlorophenyl)ethylamino]-2-methylsulfanylbutan-1-ol is CSC(CO)C(C)NC(C)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 3-[1-(3,4-dichlorophenyl)ethylamino]-2-methylsulfanylbutan-1-ol?
The InChIKey is FUJKANORJYZIQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19Cl2NOS/c1-8(16-9(2)13(7-17)18-3)10-4-5-11(14)12(15)6-10/h4-6,8-9,13,16-17H,7H2,1-3H3.
What are the key properties of 3-[1-(3,4-dichlorophenyl)ethylamino]-2-methylsulfanylbutan-1-ol?
3-[1-(3,4-dichlorophenyl)ethylamino]-2-methylsulfanylbutan-1-ol has a molecular weight of 308.27 g/mol, XLogP of 3.76, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3,4-dichlorophenyl)ethylamino]-2-methylsulfanylbutan-1-ol is sourced from PubChem (CID 103785111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).