1-(3,4-dimethoxyphenyl)-N-methyl-2-(thian-4-yl)ethanamine

C16H25NO2S — CID 105141218

IUPAC1-(3,4-dimethoxyphenyl)-N-methyl-2-(thian-4-yl)ethanamine
SMILESCNC(CC1CCSCC1)c1ccc(OC)c(OC)c1
InChIInChI=1S/C16H25NO2S/c1-17-14(10-12-6-8-20-9-7-12)13-4-5-15(18-2)16(11-13)19-3/h4-5,11-12,14,17H,6-10H2,1-3H3
InChIKeyHFNLQACDOJGLLS-UHFFFAOYSA-N
MW295.45 g/mol
LogP3.50
Rot. Bonds6

About 1-(3,4-dimethoxyphenyl)-N-methyl-2-(thian-4-yl)ethanamine

1-(3,4-dimethoxyphenyl)-N-methyl-2-(thian-4-yl)ethanamine (PubChem CID 105141218) has the molecular formula C16H25NO2S and a molecular weight of 295.45 g/mol. Its IUPAC name is 1-(3,4-dimethoxyphenyl)-N-methyl-2-(thian-4-yl)ethanamine.

Molecular Properties

Compound Name1-(3,4-dimethoxyphenyl)-N-methyl-2-(thian-4-yl)ethanamine
PubChem CID105141218
Molecular FormulaC16H25NO2S
Molecular Weight295.45 g/mol
Exact Mass295.16
IUPAC Name1-(3,4-dimethoxyphenyl)-N-methyl-2-(thian-4-yl)ethanamine
SMILESCNC(CC1CCSCC1)c1ccc(OC)c(OC)c1
InChIInChI=1S/C16H25NO2S/c1-17-14(10-12-6-8-20-9-7-12)13-4-5-15(18-2)16(11-13)19-3/h4-5,11-12,14,17H,6-10H2,1-3H3
InChIKeyHFNLQACDOJGLLS-UHFFFAOYSA-N
XLogP3.50
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 ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(5-fluoro-2-methoxyphenyl)-N-methyl-2-(thian-4-yl)ethanamine
CID 105176539
N-methyl-1-(4-methylphenyl)-2-(thian-4-yl)ethanamine
CID 105092320
[2-cyclobutyl-1-(3,4-dimethoxyphenyl)ethyl]hydrazine
CID 105192203
N-methyl-1-phenyl-2-(thian-4-yl)ethanamine
CID 105083854
1-(4-cyclopropyloxyphenyl)-N-methyl-2-(thian-4-yl)ethanamine
CID 105188443
1-(3-fluoro-4-methoxyphenyl)-N-methyl-2-piperidin-4-ylethanamine
CID 116951797
1-(3-fluoro-4-methoxyphenyl)-N-methyl-2-(oxan-4-yl)ethanamine
CID 115846607
N-methyl-2-(thian-4-yl)-1-thiophen-3-ylethanamine
CID 105153997
2-cyclobutyl-1-(3,4-diethoxyphenyl)-N-methylethanamine
CID 115863730
1-(4-methoxy-2-methylphenyl)-N-methyl-2-(thian-4-yl)ethanamine
CID 105115477
1-(3,4-dimethoxyphenyl)-N-methylbutan-1-amine
CID 43481153
1-(3-chloro-4,5-dimethoxyphenyl)-2-cyclopropyl-N-methylethanamine
CID 64906585

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethoxyphenyl)-N-methyl-2-(thian-4-yl)ethanamine?
The IUPAC name of 1-(3,4-dimethoxyphenyl)-N-methyl-2-(thian-4-yl)ethanamine (CID 105141218) is 1-(3,4-dimethoxyphenyl)-N-methyl-2-(thian-4-yl)ethanamine.
What is the SMILES notation for 1-(3,4-dimethoxyphenyl)-N-methyl-2-(thian-4-yl)ethanamine?
The canonical SMILES for 1-(3,4-dimethoxyphenyl)-N-methyl-2-(thian-4-yl)ethanamine is CNC(CC1CCSCC1)c1ccc(OC)c(OC)c1.
What is the InChIKey of 1-(3,4-dimethoxyphenyl)-N-methyl-2-(thian-4-yl)ethanamine?
The InChIKey is HFNLQACDOJGLLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO2S/c1-17-14(10-12-6-8-20-9-7-12)13-4-5-15(18-2)16(11-13)19-3/h4-5,11-12,14,17H,6-10H2,1-3H3.
What are the key properties of 1-(3,4-dimethoxyphenyl)-N-methyl-2-(thian-4-yl)ethanamine?
1-(3,4-dimethoxyphenyl)-N-methyl-2-(thian-4-yl)ethanamine has a molecular weight of 295.45 g/mol, XLogP of 3.50, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethoxyphenyl)-N-methyl-2-(thian-4-yl)ethanamine is sourced from PubChem (CID 105141218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).