1-[4-ethoxy-3-(oxan-4-ylsulfinylmethyl)phenyl]ethanamine

C16H25NO3S — CID 64656268

IUPAC1-[4-ethoxy-3-(oxan-4-ylsulfinylmethyl)phenyl]ethanamine
SMILESCCOc1ccc(C(C)N)cc1CS(=O)C1CCOCC1
InChIInChI=1S/C16H25NO3S/c1-3-20-16-5-4-13(12(2)17)10-14(16)11-21(18)15-6-8-19-9-7-15/h4-5,10,12,15H,3,6-9,11,17H2,1-2H3
InChIKeyAQSIZKQBSPCYMP-UHFFFAOYSA-N
MW311.45 g/mol
LogP2.53
Rot. Bonds6

About 1-[4-ethoxy-3-(oxan-4-ylsulfinylmethyl)phenyl]ethanamine

1-[4-ethoxy-3-(oxan-4-ylsulfinylmethyl)phenyl]ethanamine (PubChem CID 64656268) has the molecular formula C16H25NO3S and a molecular weight of 311.45 g/mol. Its IUPAC name is 1-[4-ethoxy-3-(oxan-4-ylsulfinylmethyl)phenyl]ethanamine.

Molecular Properties

Compound Name1-[4-ethoxy-3-(oxan-4-ylsulfinylmethyl)phenyl]ethanamine
PubChem CID64656268
Molecular FormulaC16H25NO3S
Molecular Weight311.45 g/mol
Exact Mass311.16
IUPAC Name1-[4-ethoxy-3-(oxan-4-ylsulfinylmethyl)phenyl]ethanamine
SMILESCCOc1ccc(C(C)N)cc1CS(=O)C1CCOCC1
InChIInChI=1S/C16H25NO3S/c1-3-20-16-5-4-13(12(2)17)10-14(16)11-21(18)15-6-8-19-9-7-15/h4-5,10,12,15H,3,6-9,11,17H2,1-2H3
InChIKeyAQSIZKQBSPCYMP-UHFFFAOYSA-N
XLogP2.53
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.45
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-methoxy-3-(oxan-4-ylsulfinylmethyl)phenyl]ethanamine
CID 64657070
1-[3-(butylsulfinylmethyl)-4-ethoxyphenyl]ethanamine
CID 64656167
1-[4-ethoxy-3-(ethoxymethyl)phenyl]ethanamine
CID 60861720
1-[3-(2-cyclopropylethoxymethyl)-4-ethoxyphenyl]ethanamine
CID 106200766
2-(oxan-4-ylsulfinyl)-1-(4-propan-2-ylphenyl)ethanamine
CID 64656462
1-[3-[(3,3-dimethylmorpholin-4-yl)methyl]-4-ethoxyphenyl]ethanamine
CID 61433012
1-(2-ethoxyphenyl)-N-methyl-2-(oxan-4-ylsulfinyl)ethanamine
CID 64656878
1-[4-ethoxy-3-(2-methylbutylsulfonylmethyl)phenyl]ethanamine
CID 107759746
1-(4-ethoxy-3-methylphenyl)ethanamine
CID 15594750
1-[4-ethoxy-3-[[2-ethoxyethyl(methyl)amino]methyl]phenyl]ethanamine
CID 81058535
(1R)-1-(3-chloro-4-ethoxyphenyl)ethanamine
CID 51396913
1-[[5-(1-aminoethyl)-2-ethoxyphenyl]methyl]-3-methylimidazolidin-2-one
CID 62490292

Frequently Asked Questions

What is the IUPAC name of 1-[4-ethoxy-3-(oxan-4-ylsulfinylmethyl)phenyl]ethanamine?
The IUPAC name of 1-[4-ethoxy-3-(oxan-4-ylsulfinylmethyl)phenyl]ethanamine (CID 64656268) is 1-[4-ethoxy-3-(oxan-4-ylsulfinylmethyl)phenyl]ethanamine.
What is the SMILES notation for 1-[4-ethoxy-3-(oxan-4-ylsulfinylmethyl)phenyl]ethanamine?
The canonical SMILES for 1-[4-ethoxy-3-(oxan-4-ylsulfinylmethyl)phenyl]ethanamine is CCOc1ccc(C(C)N)cc1CS(=O)C1CCOCC1.
What is the InChIKey of 1-[4-ethoxy-3-(oxan-4-ylsulfinylmethyl)phenyl]ethanamine?
The InChIKey is AQSIZKQBSPCYMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO3S/c1-3-20-16-5-4-13(12(2)17)10-14(16)11-21(18)15-6-8-19-9-7-15/h4-5,10,12,15H,3,6-9,11,17H2,1-2H3.
What are the key properties of 1-[4-ethoxy-3-(oxan-4-ylsulfinylmethyl)phenyl]ethanamine?
1-[4-ethoxy-3-(oxan-4-ylsulfinylmethyl)phenyl]ethanamine has a molecular weight of 311.45 g/mol, XLogP of 2.53, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-ethoxy-3-(oxan-4-ylsulfinylmethyl)phenyl]ethanamine is sourced from PubChem (CID 64656268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).