2-(3,4-diethoxyphenyl)-2-(thian-4-yl)ethanamine

C17H27NO2S — CID 83973833

IUPAC2-(3,4-diethoxyphenyl)-2-(thian-4-yl)ethanamine
SMILESCCOc1ccc(C(CN)C2CCSCC2)cc1OCC
InChIInChI=1S/C17H27NO2S/c1-3-19-16-6-5-14(11-17(16)20-4-2)15(12-18)13-7-9-21-10-8-13/h5-6,11,13,15H,3-4,7-10,12,18H2,1-2H3
InChIKeyJDJNKKDXAZYVTA-UHFFFAOYSA-N
MW309.48 g/mol
LogP3.67
Rot. Bonds7

About 2-(3,4-diethoxyphenyl)-2-(thian-4-yl)ethanamine

2-(3,4-diethoxyphenyl)-2-(thian-4-yl)ethanamine (PubChem CID 83973833) has the molecular formula C17H27NO2S and a molecular weight of 309.48 g/mol. Its IUPAC name is 2-(3,4-diethoxyphenyl)-2-(thian-4-yl)ethanamine.

Molecular Properties

Compound Name2-(3,4-diethoxyphenyl)-2-(thian-4-yl)ethanamine
PubChem CID83973833
Molecular FormulaC17H27NO2S
Molecular Weight309.48 g/mol
Exact Mass309.18
IUPAC Name2-(3,4-diethoxyphenyl)-2-(thian-4-yl)ethanamine
SMILESCCOc1ccc(C(CN)C2CCSCC2)cc1OCC
InChIInChI=1S/C17H27NO2S/c1-3-19-16-6-5-14(11-17(16)20-4-2)15(12-18)13-7-9-21-10-8-13/h5-6,11,13,15H,3-4,7-10,12,18H2,1-2H3
InChIKeyJDJNKKDXAZYVTA-UHFFFAOYSA-N
XLogP3.67
TPSA44.48 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 ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-cyclopentyl-2-(3,4-diethoxyphenyl)ethanamine
CID 83973829
2-(5-tert-butyl-2-ethoxyphenyl)-2-(thian-4-yl)ethanamine
CID 83974980
2-cyclopropyl-1-(3,4-diethoxyphenyl)propan-1-amine
CID 83154180
N-[(3,4-diethoxyphenyl)-(thiolan-3-yl)methyl]ethanamine
CID 105143428
3-cyclopropyl-3-(4-ethoxy-3-methylphenyl)propan-1-amine
CID 112512208
(S)-cyclopropyl-(4-ethoxy-3-methoxyphenyl)methanamine
CID 171231843
2-(3-bromo-4-methoxyphenyl)-2-cyclopropylethanamine
CID 82093055
2-(3-bromophenyl)-2-(thian-4-yl)ethanamine
CID 83975336
2-amino-1-(3,4-diethoxyphenyl)ethanol
CID 18627975
2-(3-chloro-4-ethoxyphenyl)-2-(3-methylcyclohexyl)ethanamine
CID 83973503
2-[1-(3,4-diethoxyphenyl)ethyl]propane-1,3-diamine
CID 83923547
2-cyclopentyl-2-(3-ethoxyphenyl)ethanamine
CID 83973259

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-diethoxyphenyl)-2-(thian-4-yl)ethanamine?
The IUPAC name of 2-(3,4-diethoxyphenyl)-2-(thian-4-yl)ethanamine (CID 83973833) is 2-(3,4-diethoxyphenyl)-2-(thian-4-yl)ethanamine.
What is the SMILES notation for 2-(3,4-diethoxyphenyl)-2-(thian-4-yl)ethanamine?
The canonical SMILES for 2-(3,4-diethoxyphenyl)-2-(thian-4-yl)ethanamine is CCOc1ccc(C(CN)C2CCSCC2)cc1OCC.
What is the InChIKey of 2-(3,4-diethoxyphenyl)-2-(thian-4-yl)ethanamine?
The InChIKey is JDJNKKDXAZYVTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO2S/c1-3-19-16-6-5-14(11-17(16)20-4-2)15(12-18)13-7-9-21-10-8-13/h5-6,11,13,15H,3-4,7-10,12,18H2,1-2H3.
What are the key properties of 2-(3,4-diethoxyphenyl)-2-(thian-4-yl)ethanamine?
2-(3,4-diethoxyphenyl)-2-(thian-4-yl)ethanamine has a molecular weight of 309.48 g/mol, XLogP of 3.67, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-diethoxyphenyl)-2-(thian-4-yl)ethanamine is sourced from PubChem (CID 83973833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).