N-[[2-(3-ethylsulfanylpropoxy)-5-fluorophenyl]methyl]-2-methoxyethanamine

C15H24FNO2S — CID 107696885

IUPACN-[[2-(3-ethylsulfanylpropoxy)-5-fluorophenyl]methyl]-2-methoxyethanamine
SMILESCCSCCCOc1ccc(F)cc1CNCCOC
InChIInChI=1S/C15H24FNO2S/c1-3-20-10-4-8-19-15-6-5-14(16)11-13(15)12-17-7-9-18-2/h5-6,11,17H,3-4,7-10,12H2,1-2H3
InChIKeyYWTGFZZVWNNMMM-UHFFFAOYSA-N
MW301.43 g/mol
LogP3.08
Rot. Bonds11

About N-[[2-(3-ethylsulfanylpropoxy)-5-fluorophenyl]methyl]-2-methoxyethanamine

N-[[2-(3-ethylsulfanylpropoxy)-5-fluorophenyl]methyl]-2-methoxyethanamine (PubChem CID 107696885) has the molecular formula C15H24FNO2S and a molecular weight of 301.43 g/mol. Its IUPAC name is N-[[2-(3-ethylsulfanylpropoxy)-5-fluorophenyl]methyl]-2-methoxyethanamine.

Molecular Properties

Compound NameN-[[2-(3-ethylsulfanylpropoxy)-5-fluorophenyl]methyl]-2-methoxyethanamine
PubChem CID107696885
Molecular FormulaC15H24FNO2S
Molecular Weight301.43 g/mol
Exact Mass301.15
IUPAC NameN-[[2-(3-ethylsulfanylpropoxy)-5-fluorophenyl]methyl]-2-methoxyethanamine
SMILESCCSCCCOc1ccc(F)cc1CNCCOC
InChIInChI=1S/C15H24FNO2S/c1-3-20-10-4-8-19-15-6-5-14(16)11-13(15)12-17-7-9-18-2/h5-6,11,17H,3-4,7-10,12H2,1-2H3
InChIKeyYWTGFZZVWNNMMM-UHFFFAOYSA-N
XLogP3.08
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.43
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[(5-fluoro-2-heptoxyphenyl)methyl]-2-methoxyethanamine
CID 107696956
5-[4-fluoro-2-[(2-methoxyethylamino)methyl]phenoxy]pentan-1-ol
CID 107696990
4-[4-fluoro-2-[(2-methoxyethylamino)methyl]phenoxy]butanenitrile
CID 107696907
N-[[5-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]methyl]-2-methoxyethanamine
CID 107696982
N-[[5-fluoro-2-(2-methylsulfonylethoxy)phenyl]methyl]-2-methoxyethanamine
CID 107696997
N-[[5-fluoro-2-(2-methoxypropoxy)phenyl]methyl]-2-methoxyethanamine
CID 107697107
1-[4-fluoro-2-[(2-methoxyethylamino)methyl]phenoxy]-2-methylpropan-2-ol
CID 107697135
N-[[5-fluoro-2-(3-fluoropropoxy)phenyl]methyl]propan-1-amine
CID 107695992
3-[4-fluoro-2-[(2-methoxyethylamino)methyl]phenoxy]-2,2-dimethylpropanoic acid
CID 107697006
2-(3-ethylsulfanylpropoxy)-4-fluoro-1-methylbenzene
CID 102975398
N-[[5-fluoro-2-(methoxymethoxy)phenyl]methyl]propan-1-amine
CID 107695941
N-[[5-fluoro-2-(thiophen-3-ylmethoxy)phenyl]methyl]-2-methoxyethanamine
CID 107697144

Frequently Asked Questions

What is the IUPAC name of N-[[2-(3-ethylsulfanylpropoxy)-5-fluorophenyl]methyl]-2-methoxyethanamine?
The IUPAC name of N-[[2-(3-ethylsulfanylpropoxy)-5-fluorophenyl]methyl]-2-methoxyethanamine (CID 107696885) is N-[[2-(3-ethylsulfanylpropoxy)-5-fluorophenyl]methyl]-2-methoxyethanamine.
What is the SMILES notation for N-[[2-(3-ethylsulfanylpropoxy)-5-fluorophenyl]methyl]-2-methoxyethanamine?
The canonical SMILES for N-[[2-(3-ethylsulfanylpropoxy)-5-fluorophenyl]methyl]-2-methoxyethanamine is CCSCCCOc1ccc(F)cc1CNCCOC.
What is the InChIKey of N-[[2-(3-ethylsulfanylpropoxy)-5-fluorophenyl]methyl]-2-methoxyethanamine?
The InChIKey is YWTGFZZVWNNMMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24FNO2S/c1-3-20-10-4-8-19-15-6-5-14(16)11-13(15)12-17-7-9-18-2/h5-6,11,17H,3-4,7-10,12H2,1-2H3.
What are the key properties of N-[[2-(3-ethylsulfanylpropoxy)-5-fluorophenyl]methyl]-2-methoxyethanamine?
N-[[2-(3-ethylsulfanylpropoxy)-5-fluorophenyl]methyl]-2-methoxyethanamine has a molecular weight of 301.43 g/mol, XLogP of 3.08, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(3-ethylsulfanylpropoxy)-5-fluorophenyl]methyl]-2-methoxyethanamine is sourced from PubChem (CID 107696885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).