N-ethyl-1-[4-methoxy-3-(methylsulfonylmethyl)phenyl]ethanamine

C13H21NO3S — CID 55112329

IUPACN-ethyl-1-[4-methoxy-3-(methylsulfonylmethyl)phenyl]ethanamine
SMILESCCNC(C)c1ccc(OC)c(CS(C)(=O)=O)c1
InChIInChI=1S/C13H21NO3S/c1-5-14-10(2)11-6-7-13(17-3)12(8-11)9-18(4,15)16/h6-8,10,14H,5,9H2,1-4H3
InChIKeyGKLZJEPFYWZDJD-UHFFFAOYSA-N
MW271.38 g/mol
LogP1.91
Rot. Bonds6

About N-ethyl-1-[4-methoxy-3-(methylsulfonylmethyl)phenyl]ethanamine

N-ethyl-1-[4-methoxy-3-(methylsulfonylmethyl)phenyl]ethanamine (PubChem CID 55112329) has the molecular formula C13H21NO3S and a molecular weight of 271.38 g/mol. Its IUPAC name is N-ethyl-1-[4-methoxy-3-(methylsulfonylmethyl)phenyl]ethanamine.

Molecular Properties

Compound NameN-ethyl-1-[4-methoxy-3-(methylsulfonylmethyl)phenyl]ethanamine
PubChem CID55112329
Molecular FormulaC13H21NO3S
Molecular Weight271.38 g/mol
Exact Mass271.12
IUPAC NameN-ethyl-1-[4-methoxy-3-(methylsulfonylmethyl)phenyl]ethanamine
SMILESCCNC(C)c1ccc(OC)c(CS(C)(=O)=O)c1
InChIInChI=1S/C13H21NO3S/c1-5-14-10(2)11-6-7-13(17-3)12(8-11)9-18(4,15)16/h6-8,10,14H,5,9H2,1-4H3
InChIKeyGKLZJEPFYWZDJD-UHFFFAOYSA-N
XLogP1.91
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.38
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-ethyl-1-[4-methoxy-3-(2-methoxyethylsulfonylmethyl)phenyl]ethanamine
CID 64647101
N-ethyl-1-[3-methoxy-4-(3-methylsulfonylpropoxy)phenyl]ethanamine
CID 63190643
N-ethyl-1-[4-methoxy-3-(2-methylpropylsulfinylmethyl)phenyl]ethanamine
CID 64652652
1-[3-[[2-ethoxyethyl(methyl)amino]methyl]-4-methoxyphenyl]-N-ethylethanamine
CID 81036797
(1R)-1-(3-bromo-4-methoxyphenyl)-N-ethylethanamine
CID 164536532
N-[1-[4-methoxy-3-(methoxymethyl)phenyl]ethyl]-3-methylsulfonylpropan-1-amine
CID 61020425
N-ethyl-1-[4-methoxy-3-(3-methylbutylsulfanylmethyl)phenyl]ethanamine
CID 107764159
N-ethyl-1-[4-methoxy-3-(pentylsulfanylmethyl)phenyl]ethanamine
CID 107763041
1-[[5-[1-(ethylamino)ethyl]-2-methoxyphenyl]methyl]-3-methylimidazol-2-one
CID 80579494
2-[[5-[1-(ethylamino)ethyl]-2-methoxyphenyl]methyl]pyridazin-3-one
CID 62850668
1-[4-methoxy-3-(pentylsulfonylmethyl)phenyl]-N-methylethanamine
CID 107758662
2-(ethylamino)-1-(3-ethyl-4-methoxyphenyl)propan-1-ol
CID 112512326

Frequently Asked Questions

What is the IUPAC name of N-ethyl-1-[4-methoxy-3-(methylsulfonylmethyl)phenyl]ethanamine?
The IUPAC name of N-ethyl-1-[4-methoxy-3-(methylsulfonylmethyl)phenyl]ethanamine (CID 55112329) is N-ethyl-1-[4-methoxy-3-(methylsulfonylmethyl)phenyl]ethanamine.
What is the SMILES notation for N-ethyl-1-[4-methoxy-3-(methylsulfonylmethyl)phenyl]ethanamine?
The canonical SMILES for N-ethyl-1-[4-methoxy-3-(methylsulfonylmethyl)phenyl]ethanamine is CCNC(C)c1ccc(OC)c(CS(C)(=O)=O)c1.
What is the InChIKey of N-ethyl-1-[4-methoxy-3-(methylsulfonylmethyl)phenyl]ethanamine?
The InChIKey is GKLZJEPFYWZDJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO3S/c1-5-14-10(2)11-6-7-13(17-3)12(8-11)9-18(4,15)16/h6-8,10,14H,5,9H2,1-4H3.
What are the key properties of N-ethyl-1-[4-methoxy-3-(methylsulfonylmethyl)phenyl]ethanamine?
N-ethyl-1-[4-methoxy-3-(methylsulfonylmethyl)phenyl]ethanamine has a molecular weight of 271.38 g/mol, XLogP of 1.91, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-1-[4-methoxy-3-(methylsulfonylmethyl)phenyl]ethanamine is sourced from PubChem (CID 55112329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).