2-[[(2-ethyl-2-methylsulfanylbutyl)amino]methyl]-6-fluorophenol

C14H22FNOS — CID 103948928

IUPAC2-[[(2-ethyl-2-methylsulfanylbutyl)amino]methyl]-6-fluorophenol
SMILESCCC(CC)(CNCc1cccc(F)c1O)SC
InChIInChI=1S/C14H22FNOS/c1-4-14(5-2,18-3)10-16-9-11-7-6-8-12(15)13(11)17/h6-8,16-17H,4-5,9-10H2,1-3H3
InChIKeyJPWJWPGJIPKZQR-UHFFFAOYSA-N
MW271.40 g/mol
LogP3.54
Rot. Bonds7

About 2-[[(2-ethyl-2-methylsulfanylbutyl)amino]methyl]-6-fluorophenol

2-[[(2-ethyl-2-methylsulfanylbutyl)amino]methyl]-6-fluorophenol (PubChem CID 103948928) has the molecular formula C14H22FNOS and a molecular weight of 271.40 g/mol. Its IUPAC name is 2-[[(2-ethyl-2-methylsulfanylbutyl)amino]methyl]-6-fluorophenol.

Molecular Properties

Compound Name2-[[(2-ethyl-2-methylsulfanylbutyl)amino]methyl]-6-fluorophenol
PubChem CID103948928
Molecular FormulaC14H22FNOS
Molecular Weight271.40 g/mol
Exact Mass271.14
IUPAC Name2-[[(2-ethyl-2-methylsulfanylbutyl)amino]methyl]-6-fluorophenol
SMILESCCC(CC)(CNCc1cccc(F)c1O)SC
InChIInChI=1S/C14H22FNOS/c1-4-14(5-2,18-3)10-16-9-11-7-6-8-12(15)13(11)17/h6-8,16-17H,4-5,9-10H2,1-3H3
InChIKeyJPWJWPGJIPKZQR-UHFFFAOYSA-N
XLogP3.54
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.40
LogP ≤ 53.54
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

3-[[(2-ethyl-2-methylsulfanylbutyl)amino]methyl]benzene-1,2-diol
CID 113357920
N-[(2,3-difluorophenyl)methyl]-2-ethyl-2-methylsulfanylbutan-1-amine
CID 113243609
2-ethyl-N-[(2-fluorophenyl)methyl]-2-methylsulfanylbutan-1-amine
CID 103702098
2-ethyl-N-(1H-indol-4-ylmethyl)-2-methylsulfanylbutan-1-amine
CID 103702107
2-[[(4-ethylphenyl)methylamino]methyl]-6-fluorophenol
CID 103948313
N-[[2-(difluoromethoxy)phenyl]methyl]-2-ethyl-2-methylsulfanylbutan-1-amine
CID 103702078
2-fluoro-6-[[2-(trifluoromethylsulfanyl)ethylamino]methyl]phenol
CID 103948161
2-[(2-ethoxyethylamino)methyl]-6-fluorophenol
CID 112606435
2-fluoro-6-[(2-hydroxypentylamino)methyl]phenol
CID 115972498
2-ethyl-2-methylsulfanyl-N-[(2-prop-2-enoxyphenyl)methyl]butan-1-amine
CID 103702186
2-fluoro-6-[(3-methylbutan-2-ylamino)methyl]phenol
CID 112606368
N-[2-[(3-fluoro-2-hydroxyphenyl)methylamino]ethyl]-2-methylpropanamide
CID 112606293

Frequently Asked Questions

What is the IUPAC name of 2-[[(2-ethyl-2-methylsulfanylbutyl)amino]methyl]-6-fluorophenol?
The IUPAC name of 2-[[(2-ethyl-2-methylsulfanylbutyl)amino]methyl]-6-fluorophenol (CID 103948928) is 2-[[(2-ethyl-2-methylsulfanylbutyl)amino]methyl]-6-fluorophenol.
What is the SMILES notation for 2-[[(2-ethyl-2-methylsulfanylbutyl)amino]methyl]-6-fluorophenol?
The canonical SMILES for 2-[[(2-ethyl-2-methylsulfanylbutyl)amino]methyl]-6-fluorophenol is CCC(CC)(CNCc1cccc(F)c1O)SC.
What is the InChIKey of 2-[[(2-ethyl-2-methylsulfanylbutyl)amino]methyl]-6-fluorophenol?
The InChIKey is JPWJWPGJIPKZQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22FNOS/c1-4-14(5-2,18-3)10-16-9-11-7-6-8-12(15)13(11)17/h6-8,16-17H,4-5,9-10H2,1-3H3.
What are the key properties of 2-[[(2-ethyl-2-methylsulfanylbutyl)amino]methyl]-6-fluorophenol?
2-[[(2-ethyl-2-methylsulfanylbutyl)amino]methyl]-6-fluorophenol has a molecular weight of 271.40 g/mol, XLogP of 3.54, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2-ethyl-2-methylsulfanylbutyl)amino]methyl]-6-fluorophenol is sourced from PubChem (CID 103948928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).