N-ethyl-1-[4-methoxy-3-(oxolan-2-ylmethylsulfanylmethyl)phenyl]ethanamine

C17H27NO2S — CID 106496805

IUPACN-ethyl-1-[4-methoxy-3-(oxolan-2-ylmethylsulfanylmethyl)phenyl]ethanamine
SMILESCCNC(C)c1ccc(OC)c(CSCC2CCCO2)c1
InChIInChI=1S/C17H27NO2S/c1-4-18-13(2)14-7-8-17(19-3)15(10-14)11-21-12-16-6-5-9-20-16/h7-8,10,13,16,18H,4-6,9,11-12H2,1-3H3
InChIKeyGWNCNGFOKWDEFD-UHFFFAOYSA-N
MW309.48 g/mol
LogP3.78
Rot. Bonds8

About N-ethyl-1-[4-methoxy-3-(oxolan-2-ylmethylsulfanylmethyl)phenyl]ethanamine

N-ethyl-1-[4-methoxy-3-(oxolan-2-ylmethylsulfanylmethyl)phenyl]ethanamine (PubChem CID 106496805) has the molecular formula C17H27NO2S and a molecular weight of 309.48 g/mol. Its IUPAC name is N-ethyl-1-[4-methoxy-3-(oxolan-2-ylmethylsulfanylmethyl)phenyl]ethanamine.

Molecular Properties

Compound NameN-ethyl-1-[4-methoxy-3-(oxolan-2-ylmethylsulfanylmethyl)phenyl]ethanamine
PubChem CID106496805
Molecular FormulaC17H27NO2S
Molecular Weight309.48 g/mol
Exact Mass309.18
IUPAC NameN-ethyl-1-[4-methoxy-3-(oxolan-2-ylmethylsulfanylmethyl)phenyl]ethanamine
SMILESCCNC(C)c1ccc(OC)c(CSCC2CCCO2)c1
InChIInChI=1S/C17H27NO2S/c1-4-18-13(2)14-7-8-17(19-3)15(10-14)11-21-12-16-6-5-9-20-16/h7-8,10,13,16,18H,4-6,9,11-12H2,1-3H3
InChIKeyGWNCNGFOKWDEFD-UHFFFAOYSA-N
XLogP3.78
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
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

N-ethyl-1-[4-methoxy-3-(oxan-4-ylsulfanylmethyl)phenyl]ethanamine
CID 64625971
N-ethyl-1-[4-methoxy-3-(3-methylbutylsulfanylmethyl)phenyl]ethanamine
CID 107764159
N-ethyl-1-[4-methoxy-3-(pentylsulfanylmethyl)phenyl]ethanamine
CID 107763041
1-(3,4-dimethoxyphenyl)-N-[2-(oxolan-2-yl)ethyl]ethanamine
CID 61039102
1-(3,4-dimethylphenyl)-N-ethyl-2-(oxolan-2-ylmethylsulfanyl)ethanamine
CID 106496920
1-[3-(2-cyclobutylethoxymethyl)-4-methoxyphenyl]-N-ethylethanamine
CID 106201082
N-ethyl-1-[3-[3-(oxolan-2-yl)propylsulfanyl]phenyl]ethanamine
CID 65165461
1-[4-methoxy-3-(methoxymethyl)phenyl]-N-(oxan-4-ylmethyl)ethanamine
CID 63727807
2-[[2-methoxy-5-[1-(propylamino)ethyl]phenyl]methylsulfanyl]ethanol
CID 64612522
1-[3-methoxy-4-[2-(oxolan-2-yl)ethoxy]phenyl]-N-methylethanamine
CID 65159021
N-ethyl-1-[4-methoxy-3-(methylsulfonylmethyl)phenyl]ethanamine
CID 55112329
1-(3-fluoro-4-methoxyphenyl)-N-methyl-2-(oxolan-2-yl)ethanamine
CID 62797333

Frequently Asked Questions

What is the IUPAC name of N-ethyl-1-[4-methoxy-3-(oxolan-2-ylmethylsulfanylmethyl)phenyl]ethanamine?
The IUPAC name of N-ethyl-1-[4-methoxy-3-(oxolan-2-ylmethylsulfanylmethyl)phenyl]ethanamine (CID 106496805) is N-ethyl-1-[4-methoxy-3-(oxolan-2-ylmethylsulfanylmethyl)phenyl]ethanamine.
What is the SMILES notation for N-ethyl-1-[4-methoxy-3-(oxolan-2-ylmethylsulfanylmethyl)phenyl]ethanamine?
The canonical SMILES for N-ethyl-1-[4-methoxy-3-(oxolan-2-ylmethylsulfanylmethyl)phenyl]ethanamine is CCNC(C)c1ccc(OC)c(CSCC2CCCO2)c1.
What is the InChIKey of N-ethyl-1-[4-methoxy-3-(oxolan-2-ylmethylsulfanylmethyl)phenyl]ethanamine?
The InChIKey is GWNCNGFOKWDEFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO2S/c1-4-18-13(2)14-7-8-17(19-3)15(10-14)11-21-12-16-6-5-9-20-16/h7-8,10,13,16,18H,4-6,9,11-12H2,1-3H3.
What are the key properties of N-ethyl-1-[4-methoxy-3-(oxolan-2-ylmethylsulfanylmethyl)phenyl]ethanamine?
N-ethyl-1-[4-methoxy-3-(oxolan-2-ylmethylsulfanylmethyl)phenyl]ethanamine has a molecular weight of 309.48 g/mol, XLogP of 3.78, 8 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-(oxolan-2-ylmethylsulfanylmethyl)phenyl]ethanamine is sourced from PubChem (CID 106496805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).