N-ethyl-1-(4-fluoro-3-methoxyphenyl)-3-methylsulfonylpropan-1-amine

C13H20FNO3S — CID 115848347

IUPACN-ethyl-1-(4-fluoro-3-methoxyphenyl)-3-methylsulfonylpropan-1-amine
SMILESCCNC(CCS(C)(=O)=O)c1ccc(F)c(OC)c1
InChIInChI=1S/C13H20FNO3S/c1-4-15-12(7-8-19(3,16)17)10-5-6-11(14)13(9-10)18-2/h5-6,9,12,15H,4,7-8H2,1-3H3
InChIKeyPDHFAQODMNJJTK-UHFFFAOYSA-N
MW289.37 g/mol
LogP1.92
Rot. Bonds7

About N-ethyl-1-(4-fluoro-3-methoxyphenyl)-3-methylsulfonylpropan-1-amine

N-ethyl-1-(4-fluoro-3-methoxyphenyl)-3-methylsulfonylpropan-1-amine (PubChem CID 115848347) has the molecular formula C13H20FNO3S and a molecular weight of 289.37 g/mol. Its IUPAC name is N-ethyl-1-(4-fluoro-3-methoxyphenyl)-3-methylsulfonylpropan-1-amine.

Molecular Properties

Compound NameN-ethyl-1-(4-fluoro-3-methoxyphenyl)-3-methylsulfonylpropan-1-amine
PubChem CID115848347
Molecular FormulaC13H20FNO3S
Molecular Weight289.37 g/mol
Exact Mass289.11
IUPAC NameN-ethyl-1-(4-fluoro-3-methoxyphenyl)-3-methylsulfonylpropan-1-amine
SMILESCCNC(CCS(C)(=O)=O)c1ccc(F)c(OC)c1
InChIInChI=1S/C13H20FNO3S/c1-4-15-12(7-8-19(3,16)17)10-5-6-11(14)13(9-10)18-2/h5-6,9,12,15H,4,7-8H2,1-3H3
InChIKeyPDHFAQODMNJJTK-UHFFFAOYSA-N
XLogP1.92
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.37
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-bromo-4-fluorophenyl)-N-ethyl-3-methylsulfonylpropan-1-amine
CID 82810385
N-ethyl-1-(4-fluoro-3-methoxyphenyl)-3-methylbutan-1-amine
CID 115782357
1-(4-fluoro-3-methoxyphenyl)-N-(2-methylsulfonylethyl)ethanamine
CID 82994028
N-ethyl-1-(3-fluoro-4-methoxyphenyl)propan-1-amine
CID 43493752
1-(3,4-difluorophenyl)-3-methylsulfonyl-N-propylpropan-1-amine
CID 62601882
N-ethyl-1-(4-fluoro-3-methoxyphenyl)oct-7-en-1-amine
CID 107012046
N-ethyl-1-(4-fluoro-3-methoxyphenyl)-2-phenylethanamine
CID 81284854
N-ethyl-1-(4-fluoro-3-methoxyphenyl)-2-(1,3-thiazol-2-yl)ethanamine
CID 105015053
N-ethyl-3-methylsulfonyl-1-(2,3,4-trifluorophenyl)propan-1-amine
CID 115848221
1-(3,4-dimethoxyphenyl)-N-ethylpropan-1-amine
CID 43200497
N-ethyl-1-(2-fluoro-4-methylphenyl)-3-methylsulfonylpropan-1-amine
CID 115848474
1-(4-fluoro-3-methoxyphenyl)-5-methyl-N-propylhexan-1-amine
CID 105028526

Frequently Asked Questions

What is the IUPAC name of N-ethyl-1-(4-fluoro-3-methoxyphenyl)-3-methylsulfonylpropan-1-amine?
The IUPAC name of N-ethyl-1-(4-fluoro-3-methoxyphenyl)-3-methylsulfonylpropan-1-amine (CID 115848347) is N-ethyl-1-(4-fluoro-3-methoxyphenyl)-3-methylsulfonylpropan-1-amine.
What is the SMILES notation for N-ethyl-1-(4-fluoro-3-methoxyphenyl)-3-methylsulfonylpropan-1-amine?
The canonical SMILES for N-ethyl-1-(4-fluoro-3-methoxyphenyl)-3-methylsulfonylpropan-1-amine is CCNC(CCS(C)(=O)=O)c1ccc(F)c(OC)c1.
What is the InChIKey of N-ethyl-1-(4-fluoro-3-methoxyphenyl)-3-methylsulfonylpropan-1-amine?
The InChIKey is PDHFAQODMNJJTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20FNO3S/c1-4-15-12(7-8-19(3,16)17)10-5-6-11(14)13(9-10)18-2/h5-6,9,12,15H,4,7-8H2,1-3H3.
What are the key properties of N-ethyl-1-(4-fluoro-3-methoxyphenyl)-3-methylsulfonylpropan-1-amine?
N-ethyl-1-(4-fluoro-3-methoxyphenyl)-3-methylsulfonylpropan-1-amine has a molecular weight of 289.37 g/mol, XLogP of 1.92, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-1-(4-fluoro-3-methoxyphenyl)-3-methylsulfonylpropan-1-amine is sourced from PubChem (CID 115848347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).