N-ethyl-1-[4-methoxy-3-(oxan-4-ylsulfanylmethyl)phenyl]ethanamine

C17H27NO2S — CID 64625971

IUPACN-ethyl-1-[4-methoxy-3-(oxan-4-ylsulfanylmethyl)phenyl]ethanamine
SMILESCCNC(C)c1ccc(OC)c(CSC2CCOCC2)c1
InChIInChI=1S/C17H27NO2S/c1-4-18-13(2)14-5-6-17(19-3)15(11-14)12-21-16-7-9-20-10-8-16/h5-6,11,13,16,18H,4,7-10,12H2,1-3H3
InChIKeyJQEBBTSKIHYDTQ-UHFFFAOYSA-N
MW309.48 g/mol
LogP3.78
Rot. Bonds7

About N-ethyl-1-[4-methoxy-3-(oxan-4-ylsulfanylmethyl)phenyl]ethanamine

N-ethyl-1-[4-methoxy-3-(oxan-4-ylsulfanylmethyl)phenyl]ethanamine (PubChem CID 64625971) has the molecular formula C17H27NO2S and a molecular weight of 309.48 g/mol. Its IUPAC name is N-ethyl-1-[4-methoxy-3-(oxan-4-ylsulfanylmethyl)phenyl]ethanamine.

Molecular Properties

Compound NameN-ethyl-1-[4-methoxy-3-(oxan-4-ylsulfanylmethyl)phenyl]ethanamine
PubChem CID64625971
Molecular FormulaC17H27NO2S
Molecular Weight309.48 g/mol
Exact Mass309.18
IUPAC NameN-ethyl-1-[4-methoxy-3-(oxan-4-ylsulfanylmethyl)phenyl]ethanamine
SMILESCCNC(C)c1ccc(OC)c(CSC2CCOCC2)c1
InChIInChI=1S/C17H27NO2S/c1-4-18-13(2)14-5-6-17(19-3)15(11-14)12-21-16-7-9-20-10-8-16/h5-6,11,13,16,18H,4,7-10,12H2,1-3H3
InChIKeyJQEBBTSKIHYDTQ-UHFFFAOYSA-N
XLogP3.78
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.48
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-methoxy-3-(oxan-4-ylsulfanylmethyl)phenyl]-N-methylethanamine
CID 64626374
N-ethyl-1-[4-methoxy-3-(oxolan-2-ylmethylsulfanylmethyl)phenyl]ethanamine
CID 106496805
1-[4-methoxy-3-(methoxymethyl)phenyl]-N-(oxan-4-ylmethyl)ethanamine
CID 63727807
N-ethyl-1-[4-methoxy-3-(3-methylbutylsulfanylmethyl)phenyl]ethanamine
CID 107764159
N-ethyl-1-[4-methoxy-3-(pentylsulfanylmethyl)phenyl]ethanamine
CID 107763041
N-ethyl-1-[4-(oxan-4-ylsulfanyl)phenyl]ethanamine
CID 55140918
1-[3-(2-cyclobutylethoxymethyl)-4-methoxyphenyl]-N-ethylethanamine
CID 106201082
N-ethyl-1-[4-methoxy-3-(methylsulfonylmethyl)phenyl]ethanamine
CID 55112329
1-[4-methoxy-3-(methoxymethyl)phenyl]-N-[2-(oxolan-3-yl)ethyl]ethanamine
CID 104537926
(1R)-1-(3-bromo-4-methoxyphenyl)-N-ethylethanamine
CID 164536532
N-ethyl-1-[4-methoxy-3-(2-methylpropylsulfinylmethyl)phenyl]ethanamine
CID 64652652
1-[3-chloro-4-(oxolan-3-yloxy)phenyl]-N-ethylethanamine
CID 63557845

Frequently Asked Questions

What is the IUPAC name of N-ethyl-1-[4-methoxy-3-(oxan-4-ylsulfanylmethyl)phenyl]ethanamine?
The IUPAC name of N-ethyl-1-[4-methoxy-3-(oxan-4-ylsulfanylmethyl)phenyl]ethanamine (CID 64625971) is N-ethyl-1-[4-methoxy-3-(oxan-4-ylsulfanylmethyl)phenyl]ethanamine.
What is the SMILES notation for N-ethyl-1-[4-methoxy-3-(oxan-4-ylsulfanylmethyl)phenyl]ethanamine?
The canonical SMILES for N-ethyl-1-[4-methoxy-3-(oxan-4-ylsulfanylmethyl)phenyl]ethanamine is CCNC(C)c1ccc(OC)c(CSC2CCOCC2)c1.
What is the InChIKey of N-ethyl-1-[4-methoxy-3-(oxan-4-ylsulfanylmethyl)phenyl]ethanamine?
The InChIKey is JQEBBTSKIHYDTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO2S/c1-4-18-13(2)14-5-6-17(19-3)15(11-14)12-21-16-7-9-20-10-8-16/h5-6,11,13,16,18H,4,7-10,12H2,1-3H3.
What are the key properties of N-ethyl-1-[4-methoxy-3-(oxan-4-ylsulfanylmethyl)phenyl]ethanamine?
N-ethyl-1-[4-methoxy-3-(oxan-4-ylsulfanylmethyl)phenyl]ethanamine has a molecular weight of 309.48 g/mol, XLogP of 3.78, 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-methoxy-3-(oxan-4-ylsulfanylmethyl)phenyl]ethanamine is sourced from PubChem (CID 64625971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).