3-[(2-fluoro-4-methoxyphenyl)methylamino]-2-methylsulfanylbutan-1-ol

C13H20FNO2S — CID 106160629

IUPAC3-[(2-fluoro-4-methoxyphenyl)methylamino]-2-methylsulfanylbutan-1-ol
SMILESCOc1ccc(CNC(C)C(CO)SC)c(F)c1
InChIInChI=1S/C13H20FNO2S/c1-9(13(8-16)18-3)15-7-10-4-5-11(17-2)6-12(10)14/h4-6,9,13,15-16H,7-8H2,1-3H3
InChIKeyCKUWDNCIBRYLTK-UHFFFAOYSA-N
MW273.37 g/mol
LogP2.04
Rot. Bonds7

About 3-[(2-fluoro-4-methoxyphenyl)methylamino]-2-methylsulfanylbutan-1-ol

3-[(2-fluoro-4-methoxyphenyl)methylamino]-2-methylsulfanylbutan-1-ol (PubChem CID 106160629) has the molecular formula C13H20FNO2S and a molecular weight of 273.37 g/mol. Its IUPAC name is 3-[(2-fluoro-4-methoxyphenyl)methylamino]-2-methylsulfanylbutan-1-ol.

Molecular Properties

Compound Name3-[(2-fluoro-4-methoxyphenyl)methylamino]-2-methylsulfanylbutan-1-ol
PubChem CID106160629
Molecular FormulaC13H20FNO2S
Molecular Weight273.37 g/mol
Exact Mass273.12
IUPAC Name3-[(2-fluoro-4-methoxyphenyl)methylamino]-2-methylsulfanylbutan-1-ol
SMILESCOc1ccc(CNC(C)C(CO)SC)c(F)c1
InChIInChI=1S/C13H20FNO2S/c1-9(13(8-16)18-3)15-7-10-4-5-11(17-2)6-12(10)14/h4-6,9,13,15-16H,7-8H2,1-3H3
InChIKeyCKUWDNCIBRYLTK-UHFFFAOYSA-N
XLogP2.04
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.37
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(2-fluoro-4-methoxyphenyl)methylamino]pentan-1-ol
CID 113357039
3-[(4-chloro-2-methylphenyl)methylamino]-2-methylsulfanylbutan-1-ol
CID 104854245
2-fluoro-6-[[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]methyl]phenol
CID 103948796
3-[[2-fluoro-5-(trifluoromethyl)phenyl]methylamino]-2-methylsulfanylbutan-1-ol
CID 111440312
3-[(2-fluoro-4-methoxyphenyl)methylamino]pentan-1-ol
CID 102876674
(1R)-N-[(2-fluoro-4-methoxyphenyl)methyl]-1-phenylethanamine
CID 96930071
2-N-[(2-fluoro-4-methoxyphenyl)methyl]-1-N,1-N-dimethylpropane-1,2-diamine
CID 102876592
1-chloro-N-[(2-fluoro-4-methoxyphenyl)methyl]-4-methylpentan-3-amine
CID 114177538
2-N-[(2-fluoro-4-methoxyphenyl)methyl]-1-N-(2-methylpropyl)propane-1,2-diamine
CID 102883068
3-[(2-chloro-6-fluorophenyl)methylamino]-2-methylsulfanylbutan-1-ol
CID 103684950
2-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-4-methoxybenzonitrile
CID 106158985
2-[1-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]ethyl]-4-methoxyphenol
CID 104582622

Frequently Asked Questions

What is the IUPAC name of 3-[(2-fluoro-4-methoxyphenyl)methylamino]-2-methylsulfanylbutan-1-ol?
The IUPAC name of 3-[(2-fluoro-4-methoxyphenyl)methylamino]-2-methylsulfanylbutan-1-ol (CID 106160629) is 3-[(2-fluoro-4-methoxyphenyl)methylamino]-2-methylsulfanylbutan-1-ol.
What is the SMILES notation for 3-[(2-fluoro-4-methoxyphenyl)methylamino]-2-methylsulfanylbutan-1-ol?
The canonical SMILES for 3-[(2-fluoro-4-methoxyphenyl)methylamino]-2-methylsulfanylbutan-1-ol is COc1ccc(CNC(C)C(CO)SC)c(F)c1.
What is the InChIKey of 3-[(2-fluoro-4-methoxyphenyl)methylamino]-2-methylsulfanylbutan-1-ol?
The InChIKey is CKUWDNCIBRYLTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20FNO2S/c1-9(13(8-16)18-3)15-7-10-4-5-11(17-2)6-12(10)14/h4-6,9,13,15-16H,7-8H2,1-3H3.
What are the key properties of 3-[(2-fluoro-4-methoxyphenyl)methylamino]-2-methylsulfanylbutan-1-ol?
3-[(2-fluoro-4-methoxyphenyl)methylamino]-2-methylsulfanylbutan-1-ol has a molecular weight of 273.37 g/mol, XLogP of 2.04, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-fluoro-4-methoxyphenyl)methylamino]-2-methylsulfanylbutan-1-ol is sourced from PubChem (CID 106160629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).