N-[1-(4-ethoxyphenyl)-2-(2-methoxyethylsulfinyl)ethyl]propan-1-amine

C16H27NO3S — CID 64652903

IUPACN-[1-(4-ethoxyphenyl)-2-(2-methoxyethylsulfinyl)ethyl]propan-1-amine
SMILESCCCNC(CS(=O)CCOC)c1ccc(OCC)cc1
InChIInChI=1S/C16H27NO3S/c1-4-10-17-16(13-21(18)12-11-19-3)14-6-8-15(9-7-14)20-5-2/h6-9,16-17H,4-5,10-13H2,1-3H3
InChIKeyOHRCRYJQXHTQMX-UHFFFAOYSA-N
MW313.46 g/mol
LogP2.52
Rot. Bonds11

About N-[1-(4-ethoxyphenyl)-2-(2-methoxyethylsulfinyl)ethyl]propan-1-amine

N-[1-(4-ethoxyphenyl)-2-(2-methoxyethylsulfinyl)ethyl]propan-1-amine (PubChem CID 64652903) has the molecular formula C16H27NO3S and a molecular weight of 313.46 g/mol. Its IUPAC name is N-[1-(4-ethoxyphenyl)-2-(2-methoxyethylsulfinyl)ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[1-(4-ethoxyphenyl)-2-(2-methoxyethylsulfinyl)ethyl]propan-1-amine
PubChem CID64652903
Molecular FormulaC16H27NO3S
Molecular Weight313.46 g/mol
Exact Mass313.17
IUPAC NameN-[1-(4-ethoxyphenyl)-2-(2-methoxyethylsulfinyl)ethyl]propan-1-amine
SMILESCCCNC(CS(=O)CCOC)c1ccc(OCC)cc1
InChIInChI=1S/C16H27NO3S/c1-4-10-17-16(13-21(18)12-11-19-3)14-6-8-15(9-7-14)20-5-2/h6-9,16-17H,4-5,10-13H2,1-3H3
InChIKeyOHRCRYJQXHTQMX-UHFFFAOYSA-N
XLogP2.52
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.46
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-(4-methoxyphenyl)-2-propylsulfinylethyl]propan-1-amine
CID 64652367
N-[2-butan-2-ylsulfinyl-1-(4-ethoxyphenyl)ethyl]propan-1-amine
CID 64651289
N-[1-(4-ethoxyphenyl)-2-(2-methoxyethylsulfanyl)ethyl]propan-1-amine
CID 64613678
N-ethyl-2-(2-methoxyethylsulfinyl)-1-(4-methylphenyl)ethanamine
CID 64652293
N-[1-(4-methoxyphenyl)-2-(2-methylpropylsulfinyl)ethyl]propan-1-amine
CID 64651022
N-[1-(4-ethylphenyl)-2-propylsulfinylethyl]propan-1-amine
CID 64653205
1-(4-ethoxyphenyl)-3-methyl-N-propylpentan-1-amine
CID 114874341
1-(4-ethoxyphenyl)-3-propoxy-N-propylpropan-1-amine
CID 105140802
3-(4-ethoxyphenyl)-3-(propylamino)propan-1-ol
CID 64812605
1-(4-ethoxyphenyl)-N-methyl-2-(2-methylsulfonylethylsulfinyl)ethanamine
CID 64660125
N-[1-(4-ethoxyphenyl)-2-propylsulfanylethyl]propan-1-amine
CID 64615746
1-(4-ethoxyphenyl)-N-propyloctan-1-amine
CID 43495169

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-ethoxyphenyl)-2-(2-methoxyethylsulfinyl)ethyl]propan-1-amine?
The IUPAC name of N-[1-(4-ethoxyphenyl)-2-(2-methoxyethylsulfinyl)ethyl]propan-1-amine (CID 64652903) is N-[1-(4-ethoxyphenyl)-2-(2-methoxyethylsulfinyl)ethyl]propan-1-amine.
What is the SMILES notation for N-[1-(4-ethoxyphenyl)-2-(2-methoxyethylsulfinyl)ethyl]propan-1-amine?
The canonical SMILES for N-[1-(4-ethoxyphenyl)-2-(2-methoxyethylsulfinyl)ethyl]propan-1-amine is CCCNC(CS(=O)CCOC)c1ccc(OCC)cc1.
What is the InChIKey of N-[1-(4-ethoxyphenyl)-2-(2-methoxyethylsulfinyl)ethyl]propan-1-amine?
The InChIKey is OHRCRYJQXHTQMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO3S/c1-4-10-17-16(13-21(18)12-11-19-3)14-6-8-15(9-7-14)20-5-2/h6-9,16-17H,4-5,10-13H2,1-3H3.
What are the key properties of N-[1-(4-ethoxyphenyl)-2-(2-methoxyethylsulfinyl)ethyl]propan-1-amine?
N-[1-(4-ethoxyphenyl)-2-(2-methoxyethylsulfinyl)ethyl]propan-1-amine has a molecular weight of 313.46 g/mol, XLogP of 2.52, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-ethoxyphenyl)-2-(2-methoxyethylsulfinyl)ethyl]propan-1-amine is sourced from PubChem (CID 64652903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).