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

C16H25NO2S — CID 64626374

IUPAC1-[4-methoxy-3-(oxan-4-ylsulfanylmethyl)phenyl]-N-methylethanamine
SMILESCNC(C)c1ccc(OC)c(CSC2CCOCC2)c1
InChIInChI=1S/C16H25NO2S/c1-12(17-2)13-4-5-16(18-3)14(10-13)11-20-15-6-8-19-9-7-15/h4-5,10,12,15,17H,6-9,11H2,1-3H3
InChIKeySSDOEIOVEBBGQW-UHFFFAOYSA-N
MW295.45 g/mol
LogP3.39
Rot. Bonds6

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

1-[4-methoxy-3-(oxan-4-ylsulfanylmethyl)phenyl]-N-methylethanamine (PubChem CID 64626374) has the molecular formula C16H25NO2S and a molecular weight of 295.45 g/mol. Its IUPAC name is 1-[4-methoxy-3-(oxan-4-ylsulfanylmethyl)phenyl]-N-methylethanamine.

Molecular Properties

Compound Name1-[4-methoxy-3-(oxan-4-ylsulfanylmethyl)phenyl]-N-methylethanamine
PubChem CID64626374
Molecular FormulaC16H25NO2S
Molecular Weight295.45 g/mol
Exact Mass295.16
IUPAC Name1-[4-methoxy-3-(oxan-4-ylsulfanylmethyl)phenyl]-N-methylethanamine
SMILESCNC(C)c1ccc(OC)c(CSC2CCOCC2)c1
InChIInChI=1S/C16H25NO2S/c1-12(17-2)13-4-5-16(18-3)14(10-13)11-20-15-6-8-19-9-7-15/h4-5,10,12,15,17H,6-9,11H2,1-3H3
InChIKeySSDOEIOVEBBGQW-UHFFFAOYSA-N
XLogP3.39
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.45
LogP ≤ 53.39
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
1-[4-methoxy-3-(methoxymethyl)phenyl]-N-(oxan-4-ylmethyl)ethanamine
CID 63727807
N-[[2-methoxy-5-[1-(methylamino)ethyl]phenyl]methyl]-N,2-dimethyloxolan-3-amine
CID 82732739
1-[4-methoxy-3-(1,3-oxazol-2-ylsulfanylmethyl)phenyl]-N-methylethanamine
CID 106927297
1-[3-[[cyclobutylmethyl(methyl)amino]methyl]-4-methoxyphenyl]-N-methylethanamine
CID 62859874
1-(2,5-dimethoxyphenyl)-N-methyl-2-(oxan-4-ylsulfanyl)ethanamine
CID 64627745
1-[4-(cyclopropylmethoxy)-3-methoxyphenyl]-N-methylethanamine
CID 43560128
1-[3-[(3-bromo-2-pyridinyl)sulfanylmethyl]-4-methoxyphenyl]-N-methylethanamine
CID 64631451
N-ethyl-1-[4-methoxy-3-(oxolan-2-ylmethylsulfanylmethyl)phenyl]ethanamine
CID 106496805
1-[3-(ethylsulfinylmethyl)-4-methoxyphenyl]-N-methylethanamine
CID 64651086
1-[4-methoxy-3-(methoxymethyl)phenyl]-N-[2-(oxolan-3-yl)ethyl]ethanamine
CID 104537926
1-[[2-methoxy-5-[1-(methylamino)ethyl]phenyl]methyl]-3-methylpiperidin-2-one
CID 104680031

Frequently Asked Questions

What is the IUPAC name of 1-[4-methoxy-3-(oxan-4-ylsulfanylmethyl)phenyl]-N-methylethanamine?
The IUPAC name of 1-[4-methoxy-3-(oxan-4-ylsulfanylmethyl)phenyl]-N-methylethanamine (CID 64626374) is 1-[4-methoxy-3-(oxan-4-ylsulfanylmethyl)phenyl]-N-methylethanamine.
What is the SMILES notation for 1-[4-methoxy-3-(oxan-4-ylsulfanylmethyl)phenyl]-N-methylethanamine?
The canonical SMILES for 1-[4-methoxy-3-(oxan-4-ylsulfanylmethyl)phenyl]-N-methylethanamine is CNC(C)c1ccc(OC)c(CSC2CCOCC2)c1.
What is the InChIKey of 1-[4-methoxy-3-(oxan-4-ylsulfanylmethyl)phenyl]-N-methylethanamine?
The InChIKey is SSDOEIOVEBBGQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO2S/c1-12(17-2)13-4-5-16(18-3)14(10-13)11-20-15-6-8-19-9-7-15/h4-5,10,12,15,17H,6-9,11H2,1-3H3.
What are the key properties of 1-[4-methoxy-3-(oxan-4-ylsulfanylmethyl)phenyl]-N-methylethanamine?
1-[4-methoxy-3-(oxan-4-ylsulfanylmethyl)phenyl]-N-methylethanamine has a molecular weight of 295.45 g/mol, XLogP of 3.39, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-methoxy-3-(oxan-4-ylsulfanylmethyl)phenyl]-N-methylethanamine is sourced from PubChem (CID 64626374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).