4-ethylsulfonyl-1-(3-propoxyphenyl)butan-1-amine

C15H25NO3S — CID 115865348

IUPAC4-ethylsulfonyl-1-(3-propoxyphenyl)butan-1-amine
SMILESCCCOc1cccc(C(N)CCCS(=O)(=O)CC)c1
InChIInChI=1S/C15H25NO3S/c1-3-10-19-14-8-5-7-13(12-14)15(16)9-6-11-20(17,18)4-2/h5,7-8,12,15H,3-4,6,9-11,16H2,1-2H3
InChIKeyUTFBKWNMUJRHEW-UHFFFAOYSA-N
MW299.44 g/mol
LogP2.69
Rot. Bonds9

About 4-ethylsulfonyl-1-(3-propoxyphenyl)butan-1-amine

4-ethylsulfonyl-1-(3-propoxyphenyl)butan-1-amine (PubChem CID 115865348) has the molecular formula C15H25NO3S and a molecular weight of 299.44 g/mol. Its IUPAC name is 4-ethylsulfonyl-1-(3-propoxyphenyl)butan-1-amine.

Molecular Properties

Compound Name4-ethylsulfonyl-1-(3-propoxyphenyl)butan-1-amine
PubChem CID115865348
Molecular FormulaC15H25NO3S
Molecular Weight299.44 g/mol
Exact Mass299.16
IUPAC Name4-ethylsulfonyl-1-(3-propoxyphenyl)butan-1-amine
SMILESCCCOc1cccc(C(N)CCCS(=O)(=O)CC)c1
InChIInChI=1S/C15H25NO3S/c1-3-10-19-14-8-5-7-13(12-14)15(16)9-6-11-20(17,18)4-2/h5,7-8,12,15H,3-4,6,9-11,16H2,1-2H3
InChIKeyUTFBKWNMUJRHEW-UHFFFAOYSA-N
XLogP2.69
TPSA69.39 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 ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(1R)-1-(3-propoxyphenyl)ethane-1,2-diamine
CID 66516554
1-(3-chlorophenyl)-4-ethylsulfonylbutan-1-amine
CID 65095643
2-(2,6-dimethylphenyl)-1-(3-propoxyphenyl)ethanamine
CID 105024540
[1-(3-ethoxyphenyl)-4-ethylsulfonylbutyl]hydrazine
CID 105191911
1-(3-methoxyphenyl)-2-pentylsulfonylethanamine
CID 107758487
1-(3-propoxyphenyl)pentan-1-ol
CID 65145757
1-[3-(3-ethylsulfonylpropoxy)phenyl]butan-2-amine
CID 65095474
1-(3-ethoxyphenyl)-5-methylhexan-1-amine
CID 83161762
4-amino-3-(3-propoxyphenyl)pentan-1-ol
CID 66092391
1-(3-propoxyphenyl)-2-pyridin-2-ylethanamine
CID 55131965
(1R)-1-(3-methoxyphenyl)hexan-1-amine
CID 94505781
3-(3-ethylsulfonylpropoxy)phenol
CID 65097968

Frequently Asked Questions

What is the IUPAC name of 4-ethylsulfonyl-1-(3-propoxyphenyl)butan-1-amine?
The IUPAC name of 4-ethylsulfonyl-1-(3-propoxyphenyl)butan-1-amine (CID 115865348) is 4-ethylsulfonyl-1-(3-propoxyphenyl)butan-1-amine.
What is the SMILES notation for 4-ethylsulfonyl-1-(3-propoxyphenyl)butan-1-amine?
The canonical SMILES for 4-ethylsulfonyl-1-(3-propoxyphenyl)butan-1-amine is CCCOc1cccc(C(N)CCCS(=O)(=O)CC)c1.
What is the InChIKey of 4-ethylsulfonyl-1-(3-propoxyphenyl)butan-1-amine?
The InChIKey is UTFBKWNMUJRHEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NO3S/c1-3-10-19-14-8-5-7-13(12-14)15(16)9-6-11-20(17,18)4-2/h5,7-8,12,15H,3-4,6,9-11,16H2,1-2H3.
What are the key properties of 4-ethylsulfonyl-1-(3-propoxyphenyl)butan-1-amine?
4-ethylsulfonyl-1-(3-propoxyphenyl)butan-1-amine has a molecular weight of 299.44 g/mol, XLogP of 2.69, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethylsulfonyl-1-(3-propoxyphenyl)butan-1-amine is sourced from PubChem (CID 115865348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).