1-(3-ethoxyphenyl)-N-ethyl-4-methylsulfonylbutan-1-amine

C15H25NO3S — CID 63192449

IUPAC1-(3-ethoxyphenyl)-N-ethyl-4-methylsulfonylbutan-1-amine
SMILESCCNC(CCCS(C)(=O)=O)c1cccc(OCC)c1
InChIInChI=1S/C15H25NO3S/c1-4-16-15(10-7-11-20(3,17)18)13-8-6-9-14(12-13)19-5-2/h6,8-9,12,15-16H,4-5,7,10-11H2,1-3H3
InChIKeyDYMYIDGPZGRPPH-UHFFFAOYSA-N
MW299.44 g/mol
LogP2.56
Rot. Bonds9

About 1-(3-ethoxyphenyl)-N-ethyl-4-methylsulfonylbutan-1-amine

1-(3-ethoxyphenyl)-N-ethyl-4-methylsulfonylbutan-1-amine (PubChem CID 63192449) has the molecular formula C15H25NO3S and a molecular weight of 299.44 g/mol. Its IUPAC name is 1-(3-ethoxyphenyl)-N-ethyl-4-methylsulfonylbutan-1-amine.

Molecular Properties

Compound Name1-(3-ethoxyphenyl)-N-ethyl-4-methylsulfonylbutan-1-amine
PubChem CID63192449
Molecular FormulaC15H25NO3S
Molecular Weight299.44 g/mol
Exact Mass299.16
IUPAC Name1-(3-ethoxyphenyl)-N-ethyl-4-methylsulfonylbutan-1-amine
SMILESCCNC(CCCS(C)(=O)=O)c1cccc(OCC)c1
InChIInChI=1S/C15H25NO3S/c1-4-16-15(10-7-11-20(3,17)18)13-8-6-9-14(12-13)19-5-2/h6,8-9,12,15-16H,4-5,7,10-11H2,1-3H3
InChIKeyDYMYIDGPZGRPPH-UHFFFAOYSA-N
XLogP2.56
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.44
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-ethyl-4-methylsulfonyl-1-(3-methylsulfonylphenyl)butan-1-amine
CID 115820906
[1-(3-ethoxyphenyl)-4-ethylsulfonylbutyl]hydrazine
CID 105191911
N-ethyl-4-methylsulfonyl-1-naphthalen-2-ylbutan-1-amine
CID 63192640
2-ethoxy-1-(3-ethoxyphenyl)-N-ethylethanamine
CID 79574698
[1-(3-ethoxyphenyl)-2-methylsulfonylethyl]hydrazine
CID 105328109
1-(3-ethoxyphenyl)-N-propylheptan-1-amine
CID 63414677
1-(2,3-dimethylphenyl)-N-ethyl-4-methylsulfonylbutan-1-amine
CID 115820292
1-(3-ethoxyphenyl)-N-ethylpent-3-yn-1-amine
CID 62309984
N-ethyl-4-methylsulfonyl-1-pyrimidin-5-ylbutan-1-amine
CID 102923316
N-[(3-ethoxyphenyl)methyl]-3-methylsulfonylpropan-1-amine
CID 54905042
(1S)-1-[3-(3-methylsulfonylpropoxy)phenyl]ethanol
CID 78933948
1-(3-ethoxyphenyl)-N-methyloctan-1-amine
CID 63414282

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethoxyphenyl)-N-ethyl-4-methylsulfonylbutan-1-amine?
The IUPAC name of 1-(3-ethoxyphenyl)-N-ethyl-4-methylsulfonylbutan-1-amine (CID 63192449) is 1-(3-ethoxyphenyl)-N-ethyl-4-methylsulfonylbutan-1-amine.
What is the SMILES notation for 1-(3-ethoxyphenyl)-N-ethyl-4-methylsulfonylbutan-1-amine?
The canonical SMILES for 1-(3-ethoxyphenyl)-N-ethyl-4-methylsulfonylbutan-1-amine is CCNC(CCCS(C)(=O)=O)c1cccc(OCC)c1.
What is the InChIKey of 1-(3-ethoxyphenyl)-N-ethyl-4-methylsulfonylbutan-1-amine?
The InChIKey is DYMYIDGPZGRPPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NO3S/c1-4-16-15(10-7-11-20(3,17)18)13-8-6-9-14(12-13)19-5-2/h6,8-9,12,15-16H,4-5,7,10-11H2,1-3H3.
What are the key properties of 1-(3-ethoxyphenyl)-N-ethyl-4-methylsulfonylbutan-1-amine?
1-(3-ethoxyphenyl)-N-ethyl-4-methylsulfonylbutan-1-amine has a molecular weight of 299.44 g/mol, XLogP of 2.56, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethoxyphenyl)-N-ethyl-4-methylsulfonylbutan-1-amine is sourced from PubChem (CID 63192449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).