1-(2-ethoxyphenyl)-N-methyl-2-(oxan-4-ylsulfinyl)ethanamine

C16H25NO3S — CID 64656878

IUPAC1-(2-ethoxyphenyl)-N-methyl-2-(oxan-4-ylsulfinyl)ethanamine
SMILESCCOc1ccccc1C(CS(=O)C1CCOCC1)NC
InChIInChI=1S/C16H25NO3S/c1-3-20-16-7-5-4-6-14(16)15(17-2)12-21(18)13-8-10-19-11-9-13/h4-7,13,15,17H,3,8-12H2,1-2H3
InChIKeyKDCGNEXOMKOBJV-UHFFFAOYSA-N
MW311.45 g/mol
LogP2.27
Rot. Bonds7

About 1-(2-ethoxyphenyl)-N-methyl-2-(oxan-4-ylsulfinyl)ethanamine

1-(2-ethoxyphenyl)-N-methyl-2-(oxan-4-ylsulfinyl)ethanamine (PubChem CID 64656878) has the molecular formula C16H25NO3S and a molecular weight of 311.45 g/mol. Its IUPAC name is 1-(2-ethoxyphenyl)-N-methyl-2-(oxan-4-ylsulfinyl)ethanamine.

Molecular Properties

Compound Name1-(2-ethoxyphenyl)-N-methyl-2-(oxan-4-ylsulfinyl)ethanamine
PubChem CID64656878
Molecular FormulaC16H25NO3S
Molecular Weight311.45 g/mol
Exact Mass311.16
IUPAC Name1-(2-ethoxyphenyl)-N-methyl-2-(oxan-4-ylsulfinyl)ethanamine
SMILESCCOc1ccccc1C(CS(=O)C1CCOCC1)NC
InChIInChI=1S/C16H25NO3S/c1-3-20-16-7-5-4-6-14(16)15(17-2)12-21(18)13-8-10-19-11-9-13/h4-7,13,15,17H,3,8-12H2,1-2H3
InChIKeyKDCGNEXOMKOBJV-UHFFFAOYSA-N
XLogP2.27
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.45
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-methoxy-5-methylphenyl)-N-methyl-2-(oxan-4-ylsulfinyl)ethanamine
CID 64655258
1-(2-ethoxyphenyl)-N-methyl-2-propylsulfinylethanamine
CID 64652372
1-(2-ethoxyphenyl)-N-methyl-2-methylsulfonylethanamine
CID 62786081
1-(2-ethoxyphenyl)-N-methyldecan-1-amine
CID 115533928
1-[4-ethoxy-3-(oxan-4-ylsulfinylmethyl)phenyl]ethanamine
CID 64656268
1-(2-ethoxyphenyl)-4-methoxy-N,3-dimethylbutan-1-amine
CID 105145062
2-tert-butylsulfinyl-1-(2-ethoxyphenyl)-N-ethylethanamine
CID 64650902
1-(2-ethoxyphenyl)-2-(3-methylcyclohexyl)sulfinylethanamine
CID 64658392
2-cyclopropyl-1-(2-ethoxyphenyl)-N-methylpropan-1-amine
CID 115853704
1-cyclopentyl-1-(2-ethoxyphenyl)-N-methylmethanamine
CID 62801897
1-[2-(2-ethoxyphenyl)-2-(methylamino)ethyl]-3-methylpiperidin-2-one
CID 104679977
(1S)-1-[2-(oxan-4-ylmethoxy)phenyl]propan-1-amine
CID 78932889

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethoxyphenyl)-N-methyl-2-(oxan-4-ylsulfinyl)ethanamine?
The IUPAC name of 1-(2-ethoxyphenyl)-N-methyl-2-(oxan-4-ylsulfinyl)ethanamine (CID 64656878) is 1-(2-ethoxyphenyl)-N-methyl-2-(oxan-4-ylsulfinyl)ethanamine.
What is the SMILES notation for 1-(2-ethoxyphenyl)-N-methyl-2-(oxan-4-ylsulfinyl)ethanamine?
The canonical SMILES for 1-(2-ethoxyphenyl)-N-methyl-2-(oxan-4-ylsulfinyl)ethanamine is CCOc1ccccc1C(CS(=O)C1CCOCC1)NC.
What is the InChIKey of 1-(2-ethoxyphenyl)-N-methyl-2-(oxan-4-ylsulfinyl)ethanamine?
The InChIKey is KDCGNEXOMKOBJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO3S/c1-3-20-16-7-5-4-6-14(16)15(17-2)12-21(18)13-8-10-19-11-9-13/h4-7,13,15,17H,3,8-12H2,1-2H3.
What are the key properties of 1-(2-ethoxyphenyl)-N-methyl-2-(oxan-4-ylsulfinyl)ethanamine?
1-(2-ethoxyphenyl)-N-methyl-2-(oxan-4-ylsulfinyl)ethanamine has a molecular weight of 311.45 g/mol, XLogP of 2.27, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethoxyphenyl)-N-methyl-2-(oxan-4-ylsulfinyl)ethanamine is sourced from PubChem (CID 64656878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).