1-[3-(butylsulfinylmethyl)-4-ethoxyphenyl]-N-ethylethanamine

C17H29NO2S — CID 64653695

IUPAC1-[3-(butylsulfinylmethyl)-4-ethoxyphenyl]-N-ethylethanamine
SMILESCCCCS(=O)Cc1cc(C(C)NCC)ccc1OCC
InChIInChI=1S/C17H29NO2S/c1-5-8-11-21(19)13-16-12-15(14(4)18-6-2)9-10-17(16)20-7-3/h9-10,12,14,18H,5-8,11,13H2,1-4H3
InChIKeyJSCZGLVUAQIUSP-UHFFFAOYSA-N
MW311.49 g/mol
LogP3.80
Rot. Bonds10

About 1-[3-(butylsulfinylmethyl)-4-ethoxyphenyl]-N-ethylethanamine

1-[3-(butylsulfinylmethyl)-4-ethoxyphenyl]-N-ethylethanamine (PubChem CID 64653695) has the molecular formula C17H29NO2S and a molecular weight of 311.49 g/mol. Its IUPAC name is 1-[3-(butylsulfinylmethyl)-4-ethoxyphenyl]-N-ethylethanamine.

Molecular Properties

Compound Name1-[3-(butylsulfinylmethyl)-4-ethoxyphenyl]-N-ethylethanamine
PubChem CID64653695
Molecular FormulaC17H29NO2S
Molecular Weight311.49 g/mol
Exact Mass311.19
IUPAC Name1-[3-(butylsulfinylmethyl)-4-ethoxyphenyl]-N-ethylethanamine
SMILESCCCCS(=O)Cc1cc(C(C)NCC)ccc1OCC
InChIInChI=1S/C17H29NO2S/c1-5-8-11-21(19)13-16-12-15(14(4)18-6-2)9-10-17(16)20-7-3/h9-10,12,14,18H,5-8,11,13H2,1-4H3
InChIKeyJSCZGLVUAQIUSP-UHFFFAOYSA-N
XLogP3.80
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.49
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3-(butylsulfinylmethyl)-4-ethoxyphenyl]ethanamine
CID 64656167
N-[1-[3-(butylsulfinylmethyl)-4-methoxyphenyl]ethyl]propan-1-amine
CID 64656173
N-ethyl-1-[4-methoxy-3-(2-methylpropylsulfinylmethyl)phenyl]ethanamine
CID 64652652
1-[3-(butan-2-ylsulfanylmethyl)-4-ethoxyphenyl]-N-ethylethanamine
CID 64612587
1-[4-ethoxy-3-(pentan-2-yloxymethyl)phenyl]-N-ethylethanamine
CID 102981238
N-ethyl-1-(3,4,5-triethoxyphenyl)ethanamine
CID 115780806
N-[[3-(butylsulfinylmethyl)-4-methoxyphenyl]methyl]-2-methylpropan-2-amine
CID 64651678
N-[1-[3-(tert-butylsulfinylmethyl)-4-methoxyphenyl]ethyl]propan-1-amine
CID 64652983
1-[3-(ethylsulfinylmethyl)-4-methoxyphenyl]-N-methylethanamine
CID 64651086
1-(3-bromo-4-octoxyphenyl)-N-ethylethanamine
CID 63533481
N-[(1R)-1-(4-ethoxy-3-fluorophenyl)ethyl]pentan-1-amine
CID 29064082
N-ethyl-1-[4-methoxy-3-(pentylsulfanylmethyl)phenyl]ethanamine
CID 107763041

Frequently Asked Questions

What is the IUPAC name of 1-[3-(butylsulfinylmethyl)-4-ethoxyphenyl]-N-ethylethanamine?
The IUPAC name of 1-[3-(butylsulfinylmethyl)-4-ethoxyphenyl]-N-ethylethanamine (CID 64653695) is 1-[3-(butylsulfinylmethyl)-4-ethoxyphenyl]-N-ethylethanamine.
What is the SMILES notation for 1-[3-(butylsulfinylmethyl)-4-ethoxyphenyl]-N-ethylethanamine?
The canonical SMILES for 1-[3-(butylsulfinylmethyl)-4-ethoxyphenyl]-N-ethylethanamine is CCCCS(=O)Cc1cc(C(C)NCC)ccc1OCC.
What is the InChIKey of 1-[3-(butylsulfinylmethyl)-4-ethoxyphenyl]-N-ethylethanamine?
The InChIKey is JSCZGLVUAQIUSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29NO2S/c1-5-8-11-21(19)13-16-12-15(14(4)18-6-2)9-10-17(16)20-7-3/h9-10,12,14,18H,5-8,11,13H2,1-4H3.
What are the key properties of 1-[3-(butylsulfinylmethyl)-4-ethoxyphenyl]-N-ethylethanamine?
1-[3-(butylsulfinylmethyl)-4-ethoxyphenyl]-N-ethylethanamine has a molecular weight of 311.49 g/mol, XLogP of 3.80, 10 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]-N-ethylethanamine is sourced from PubChem (CID 64653695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).