2-[3-methoxy-4-(thietan-3-yloxy)phenyl]-N-methylethanamine

C13H19NO2S — CID 115005291

IUPAC2-[3-methoxy-4-(thietan-3-yloxy)phenyl]-N-methylethanamine
SMILESCNCCc1ccc(OC2CSC2)c(OC)c1
InChIInChI=1S/C13H19NO2S/c1-14-6-5-10-3-4-12(13(7-10)15-2)16-11-8-17-9-11/h3-4,7,11,14H,5-6,8-9H2,1-2H3
InChIKeyYSZMINGABCUOTQ-UHFFFAOYSA-N
MW253.37 g/mol
LogP1.95
Rot. Bonds6

About 2-[3-methoxy-4-(thietan-3-yloxy)phenyl]-N-methylethanamine

2-[3-methoxy-4-(thietan-3-yloxy)phenyl]-N-methylethanamine (PubChem CID 115005291) has the molecular formula C13H19NO2S and a molecular weight of 253.37 g/mol. Its IUPAC name is 2-[3-methoxy-4-(thietan-3-yloxy)phenyl]-N-methylethanamine.

Molecular Properties

Compound Name2-[3-methoxy-4-(thietan-3-yloxy)phenyl]-N-methylethanamine
PubChem CID115005291
Molecular FormulaC13H19NO2S
Molecular Weight253.37 g/mol
Exact Mass253.11
IUPAC Name2-[3-methoxy-4-(thietan-3-yloxy)phenyl]-N-methylethanamine
SMILESCNCCc1ccc(OC2CSC2)c(OC)c1
InChIInChI=1S/C13H19NO2S/c1-14-6-5-10-3-4-12(13(7-10)15-2)16-11-8-17-9-11/h3-4,7,11,14H,5-6,8-9H2,1-2H3
InChIKeyYSZMINGABCUOTQ-UHFFFAOYSA-N
XLogP1.95
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.37
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-methoxy-4-(oxolan-3-yloxy)phenyl]-N-methylethanamine
CID 115005119
2-[3-methoxy-4-(oxan-3-yloxy)phenyl]-N-methylethanamine
CID 117417850
2-[4-methoxy-3-(oxolan-3-yloxy)phenyl]-N-methylethanamine
CID 115005118
2-[3-chloro-4-(thian-3-yloxy)phenyl]-N-methylethanamine
CID 117460479
3-[3-methoxy-4-(thietan-3-yloxy)phenyl]-2-methylpropanoic acid
CID 117453816
2-[3-(difluoromethoxy)-4-methoxyphenyl]-N-methylethanamine
CID 64867479
2-(4-ethenyl-3-methoxyphenyl)-N-methylethanamine
CID 144546494
1-[4-methoxy-3-(thietan-3-yloxy)phenyl]propan-2-one
CID 115005223
3-[3-methoxy-4-(thian-3-yloxy)phenyl]propanal
CID 117450418
N'-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylpropane-1,3-diamine
CID 19926627
2-(3,4-dimethoxyphenyl)ethylhydrazine
CID 18070259
2-[4-[tert-butyl(dimethyl)silyl]oxy-3-methoxyphenyl]-N-methylethanamine
CID 167731618

Frequently Asked Questions

What is the IUPAC name of 2-[3-methoxy-4-(thietan-3-yloxy)phenyl]-N-methylethanamine?
The IUPAC name of 2-[3-methoxy-4-(thietan-3-yloxy)phenyl]-N-methylethanamine (CID 115005291) is 2-[3-methoxy-4-(thietan-3-yloxy)phenyl]-N-methylethanamine.
What is the SMILES notation for 2-[3-methoxy-4-(thietan-3-yloxy)phenyl]-N-methylethanamine?
The canonical SMILES for 2-[3-methoxy-4-(thietan-3-yloxy)phenyl]-N-methylethanamine is CNCCc1ccc(OC2CSC2)c(OC)c1.
What is the InChIKey of 2-[3-methoxy-4-(thietan-3-yloxy)phenyl]-N-methylethanamine?
The InChIKey is YSZMINGABCUOTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2S/c1-14-6-5-10-3-4-12(13(7-10)15-2)16-11-8-17-9-11/h3-4,7,11,14H,5-6,8-9H2,1-2H3.
What are the key properties of 2-[3-methoxy-4-(thietan-3-yloxy)phenyl]-N-methylethanamine?
2-[3-methoxy-4-(thietan-3-yloxy)phenyl]-N-methylethanamine has a molecular weight of 253.37 g/mol, XLogP of 1.95, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-methoxy-4-(thietan-3-yloxy)phenyl]-N-methylethanamine is sourced from PubChem (CID 115005291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).