1-(3-ethoxy-4-methoxyphenyl)-3-methylsulfonylpropan-1-amine

C13H21NO4S — CID 142700262

IUPAC1-(3-ethoxy-4-methoxyphenyl)-3-methylsulfonylpropan-1-amine
SMILESCCOc1cc(C(N)CCS(C)(=O)=O)ccc1OC
InChIInChI=1S/C13H21NO4S/c1-4-18-13-9-10(5-6-12(13)17-2)11(14)7-8-19(3,15)16/h5-6,9,11H,4,7-8,14H2,1-3H3
InChIKeyUSACBNXQYYDLOZ-UHFFFAOYSA-N
MW287.38 g/mol
LogP1.53
Rot. Bonds7

About 1-(3-ethoxy-4-methoxyphenyl)-3-methylsulfonylpropan-1-amine

1-(3-ethoxy-4-methoxyphenyl)-3-methylsulfonylpropan-1-amine (PubChem CID 142700262) has the molecular formula C13H21NO4S and a molecular weight of 287.38 g/mol. Its IUPAC name is 1-(3-ethoxy-4-methoxyphenyl)-3-methylsulfonylpropan-1-amine.

Molecular Properties

Compound Name1-(3-ethoxy-4-methoxyphenyl)-3-methylsulfonylpropan-1-amine
PubChem CID142700262
Molecular FormulaC13H21NO4S
Molecular Weight287.38 g/mol
Exact Mass287.12
IUPAC Name1-(3-ethoxy-4-methoxyphenyl)-3-methylsulfonylpropan-1-amine
SMILESCCOc1cc(C(N)CCS(C)(=O)=O)ccc1OC
InChIInChI=1S/C13H21NO4S/c1-4-18-13-9-10(5-6-12(13)17-2)11(14)7-8-19(3,15)16/h5-6,9,11H,4,7-8,14H2,1-3H3
InChIKeyUSACBNXQYYDLOZ-UHFFFAOYSA-N
XLogP1.53
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.38
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(1S)-1-(3-ethoxy-4-methoxyphenyl)pentan-1-amine;hydrochloride
CID 171230415
(1R)-1-(3-ethoxy-4-methoxyphenyl)butane-1,4-diamine
CID 171210802
(3R)-3-amino-3-(3-ethoxy-4-methoxyphenyl)propan-1-ol
CID 67175570
(1R)-1-(3-ethoxy-4-methoxyphenyl)-4-methylpentan-1-amine
CID 171210846
(1S)-1-deuterio-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethanamine
CID 90049002
(1S)-1-(3-ethoxy-4-methoxyphenyl)ethane-1,2-diamine
CID 66516767
(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-fluoroethanamine;hydrochloride
CID 171210798
(1S)-1-(3-ethoxy-4-methoxyphenyl)ethane-1,2-diamine;hydrochloride
CID 171210799
(1R)-1-(4-ethoxy-3-methoxyphenyl)propane-1,3-diamine
CID 171212212
[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]azanium
CID 142314842
(3R)-3-amino-3-(3-ethoxy-4-methoxyphenyl)propanenitrile;hydrochloride
CID 171260571
(1S)-1-(4-ethoxy-3-methoxyphenyl)butane-1,4-diamine
CID 171231816

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethoxy-4-methoxyphenyl)-3-methylsulfonylpropan-1-amine?
The IUPAC name of 1-(3-ethoxy-4-methoxyphenyl)-3-methylsulfonylpropan-1-amine (CID 142700262) is 1-(3-ethoxy-4-methoxyphenyl)-3-methylsulfonylpropan-1-amine.
What is the SMILES notation for 1-(3-ethoxy-4-methoxyphenyl)-3-methylsulfonylpropan-1-amine?
The canonical SMILES for 1-(3-ethoxy-4-methoxyphenyl)-3-methylsulfonylpropan-1-amine is CCOc1cc(C(N)CCS(C)(=O)=O)ccc1OC.
What is the InChIKey of 1-(3-ethoxy-4-methoxyphenyl)-3-methylsulfonylpropan-1-amine?
The InChIKey is USACBNXQYYDLOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO4S/c1-4-18-13-9-10(5-6-12(13)17-2)11(14)7-8-19(3,15)16/h5-6,9,11H,4,7-8,14H2,1-3H3.
What are the key properties of 1-(3-ethoxy-4-methoxyphenyl)-3-methylsulfonylpropan-1-amine?
1-(3-ethoxy-4-methoxyphenyl)-3-methylsulfonylpropan-1-amine has a molecular weight of 287.38 g/mol, XLogP of 1.53, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethoxy-4-methoxyphenyl)-3-methylsulfonylpropan-1-amine is sourced from PubChem (CID 142700262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).