1-[3-(butylsulfinylmethyl)-4-ethoxyphenyl]ethanamine

C15H25NO2S — CID 64656167

IUPAC1-[3-(butylsulfinylmethyl)-4-ethoxyphenyl]ethanamine
SMILESCCCCS(=O)Cc1cc(C(C)N)ccc1OCC
InChIInChI=1S/C15H25NO2S/c1-4-6-9-19(17)11-14-10-13(12(3)16)7-8-15(14)18-5-2/h7-8,10,12H,4-6,9,11,16H2,1-3H3
InChIKeyKUISIRVCSWJNCI-UHFFFAOYSA-N
MW283.44 g/mol
LogP3.15
Rot. Bonds8

About 1-[3-(butylsulfinylmethyl)-4-ethoxyphenyl]ethanamine

1-[3-(butylsulfinylmethyl)-4-ethoxyphenyl]ethanamine (PubChem CID 64656167) has the molecular formula C15H25NO2S and a molecular weight of 283.44 g/mol. Its IUPAC name is 1-[3-(butylsulfinylmethyl)-4-ethoxyphenyl]ethanamine.

Molecular Properties

Compound Name1-[3-(butylsulfinylmethyl)-4-ethoxyphenyl]ethanamine
PubChem CID64656167
Molecular FormulaC15H25NO2S
Molecular Weight283.44 g/mol
Exact Mass283.16
IUPAC Name1-[3-(butylsulfinylmethyl)-4-ethoxyphenyl]ethanamine
SMILESCCCCS(=O)Cc1cc(C(C)N)ccc1OCC
InChIInChI=1S/C15H25NO2S/c1-4-6-9-19(17)11-14-10-13(12(3)16)7-8-15(14)18-5-2/h7-8,10,12H,4-6,9,11,16H2,1-3H3
InChIKeyKUISIRVCSWJNCI-UHFFFAOYSA-N
XLogP3.15
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.44
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3-(butylsulfinylmethyl)-4-ethoxyphenyl]-N-ethylethanamine
CID 64653695
1-[4-ethoxy-3-(pentylsulfonylmethyl)phenyl]ethanamine
CID 107758628
1-[4-ethoxy-3-(oxan-4-ylsulfinylmethyl)phenyl]ethanamine
CID 64656268
1-[4-ethoxy-3-(ethoxymethyl)phenyl]ethanamine
CID 60861720
N-[1-[3-(butylsulfinylmethyl)-4-methoxyphenyl]ethyl]propan-1-amine
CID 64656173
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
1-[3-[(4-bromophenyl)sulfanylmethyl]-4-ethoxyphenyl]ethanamine
CID 64613281
1-[4-ethoxy-3-(2-methylpentoxymethyl)phenyl]ethanamine
CID 103283395
(1R)-1-(3-chloro-4-ethoxyphenyl)ethanamine
CID 51396913
1-[4-ethoxy-3-(3-methylbutylsulfanylmethyl)phenyl]ethanamine
CID 107764224

Frequently Asked Questions

What is the IUPAC name of 1-[3-(butylsulfinylmethyl)-4-ethoxyphenyl]ethanamine?
The IUPAC name of 1-[3-(butylsulfinylmethyl)-4-ethoxyphenyl]ethanamine (CID 64656167) is 1-[3-(butylsulfinylmethyl)-4-ethoxyphenyl]ethanamine.
What is the SMILES notation for 1-[3-(butylsulfinylmethyl)-4-ethoxyphenyl]ethanamine?
The canonical SMILES for 1-[3-(butylsulfinylmethyl)-4-ethoxyphenyl]ethanamine is CCCCS(=O)Cc1cc(C(C)N)ccc1OCC.
What is the InChIKey of 1-[3-(butylsulfinylmethyl)-4-ethoxyphenyl]ethanamine?
The InChIKey is KUISIRVCSWJNCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NO2S/c1-4-6-9-19(17)11-14-10-13(12(3)16)7-8-15(14)18-5-2/h7-8,10,12H,4-6,9,11,16H2,1-3H3.
What are the key properties of 1-[3-(butylsulfinylmethyl)-4-ethoxyphenyl]ethanamine?
1-[3-(butylsulfinylmethyl)-4-ethoxyphenyl]ethanamine has a molecular weight of 283.44 g/mol, XLogP of 3.15, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(butylsulfinylmethyl)-4-ethoxyphenyl]ethanamine is sourced from PubChem (CID 64656167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).