4-fluoro-2-[1-(4-methylsulfanylbutan-2-ylamino)ethyl]phenol

C13H20FNOS — CID 113429362

IUPAC4-fluoro-2-[1-(4-methylsulfanylbutan-2-ylamino)ethyl]phenol
SMILESCSCCC(C)NC(C)c1cc(F)ccc1O
InChIInChI=1S/C13H20FNOS/c1-9(6-7-17-3)15-10(2)12-8-11(14)4-5-13(12)16/h4-5,8-10,15-16H,6-7H2,1-3H3
InChIKeyBZBPSZCHMNBSFD-UHFFFAOYSA-N
MW257.37 g/mol
LogP3.32
Rot. Bonds6

About 4-fluoro-2-[1-(4-methylsulfanylbutan-2-ylamino)ethyl]phenol

4-fluoro-2-[1-(4-methylsulfanylbutan-2-ylamino)ethyl]phenol (PubChem CID 113429362) has the molecular formula C13H20FNOS and a molecular weight of 257.37 g/mol. Its IUPAC name is 4-fluoro-2-[1-(4-methylsulfanylbutan-2-ylamino)ethyl]phenol.

Molecular Properties

Compound Name4-fluoro-2-[1-(4-methylsulfanylbutan-2-ylamino)ethyl]phenol
PubChem CID113429362
Molecular FormulaC13H20FNOS
Molecular Weight257.37 g/mol
Exact Mass257.12
IUPAC Name4-fluoro-2-[1-(4-methylsulfanylbutan-2-ylamino)ethyl]phenol
SMILESCSCCC(C)NC(C)c1cc(F)ccc1O
InChIInChI=1S/C13H20FNOS/c1-9(6-7-17-3)15-10(2)12-8-11(14)4-5-13(12)16/h4-5,8-10,15-16H,6-7H2,1-3H3
InChIKeyBZBPSZCHMNBSFD-UHFFFAOYSA-N
XLogP3.32
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.37
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

N-[1-(2,5-difluorophenyl)ethyl]-4-methylsulfanylbutan-2-amine
CID 115639051
2-[(1S)-1-[[(2R)-butan-2-yl]amino]ethyl]-4-fluorophenol
CID 97050884
4-fluoro-2-[1-[[(2S)-1-hydroxybutan-2-yl]amino]ethyl]phenol
CID 104980959
5-fluoro-2-[1-(pentan-2-ylamino)ethyl]phenol
CID 63066523
4-fluoro-2-[1-[[(1R)-1-phenylethyl]amino]ethyl]phenol
CID 81350470
4-fluoro-2-(1-hydrazinylethyl)phenol
CID 53402356
5-fluoro-2-[1-(6-methylheptan-2-ylamino)ethyl]phenol
CID 63066533
2-[1-[1-(4-fluorophenyl)propan-2-ylamino]ethyl]benzene-1,4-diol
CID 63010168
5-fluoro-2-[1-(1-hydroxypropan-2-ylamino)ethyl]phenol
CID 63066726
N-[1-(2,5-difluorophenyl)ethyl]pentan-2-amine
CID 43191491
2-[1-(5-methylhexan-2-ylamino)ethyl]benzene-1,4-diol
CID 43202515
2-[1-(5-fluoro-2-hydroxyphenyl)ethylamino]-3-methylbutanamide
CID 106344408

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-[1-(4-methylsulfanylbutan-2-ylamino)ethyl]phenol?
The IUPAC name of 4-fluoro-2-[1-(4-methylsulfanylbutan-2-ylamino)ethyl]phenol (CID 113429362) is 4-fluoro-2-[1-(4-methylsulfanylbutan-2-ylamino)ethyl]phenol.
What is the SMILES notation for 4-fluoro-2-[1-(4-methylsulfanylbutan-2-ylamino)ethyl]phenol?
The canonical SMILES for 4-fluoro-2-[1-(4-methylsulfanylbutan-2-ylamino)ethyl]phenol is CSCCC(C)NC(C)c1cc(F)ccc1O.
What is the InChIKey of 4-fluoro-2-[1-(4-methylsulfanylbutan-2-ylamino)ethyl]phenol?
The InChIKey is BZBPSZCHMNBSFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20FNOS/c1-9(6-7-17-3)15-10(2)12-8-11(14)4-5-13(12)16/h4-5,8-10,15-16H,6-7H2,1-3H3.
What are the key properties of 4-fluoro-2-[1-(4-methylsulfanylbutan-2-ylamino)ethyl]phenol?
4-fluoro-2-[1-(4-methylsulfanylbutan-2-ylamino)ethyl]phenol has a molecular weight of 257.37 g/mol, XLogP of 3.32, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-[1-(4-methylsulfanylbutan-2-ylamino)ethyl]phenol is sourced from PubChem (CID 113429362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).