1-(3,4-dimethoxyphenyl)-2-ethylsulfonylethanamine

C12H19NO4S — CID 64645587

IUPAC1-(3,4-dimethoxyphenyl)-2-ethylsulfonylethanamine
SMILESCCS(=O)(=O)CC(N)c1ccc(OC)c(OC)c1
InChIInChI=1S/C12H19NO4S/c1-4-18(14,15)8-10(13)9-5-6-11(16-2)12(7-9)17-3/h5-7,10H,4,8,13H2,1-3H3
InChIKeyMBKKUPINRCBYDR-UHFFFAOYSA-N
MW273.35 g/mol
LogP1.14
Rot. Bonds6

About 1-(3,4-dimethoxyphenyl)-2-ethylsulfonylethanamine

1-(3,4-dimethoxyphenyl)-2-ethylsulfonylethanamine (PubChem CID 64645587) has the molecular formula C12H19NO4S and a molecular weight of 273.35 g/mol. Its IUPAC name is 1-(3,4-dimethoxyphenyl)-2-ethylsulfonylethanamine.

Molecular Properties

Compound Name1-(3,4-dimethoxyphenyl)-2-ethylsulfonylethanamine
PubChem CID64645587
Molecular FormulaC12H19NO4S
Molecular Weight273.35 g/mol
Exact Mass273.10
IUPAC Name1-(3,4-dimethoxyphenyl)-2-ethylsulfonylethanamine
SMILESCCS(=O)(=O)CC(N)c1ccc(OC)c(OC)c1
InChIInChI=1S/C12H19NO4S/c1-4-18(14,15)8-10(13)9-5-6-11(16-2)12(7-9)17-3/h5-7,10H,4,8,13H2,1-3H3
InChIKeyMBKKUPINRCBYDR-UHFFFAOYSA-N
XLogP1.14
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.35
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3,4-dimethoxyphenyl)propan-1-amine;hydrochloride
CID 22669212
1,3-bis(3,4-dimethoxyphenyl)propane-1,3-diamine
CID 14816116
1-(3-fluoro-4-methoxyphenyl)-2-propylsulfonylethanamine
CID 82359979
2-ethylsulfonyl-1-(4-methoxyphenyl)ethanamine
CID 64646771
3-amino-3-(4-ethoxy-3-methoxyphenyl)propanamide
CID 170875743
(1S)-1-(3,4-dimethoxyphenyl)-3-fluoropropan-1-amine
CID 171218870
(3R)-3-amino-3-(3,4-dimethoxyphenyl)propanoic acid
CID 670404
(1R)-1-(3,4-dimethoxyphenyl)-3-methylbutan-1-amine;hydrochloride
CID 171199339
4-butan-2-yl-1,2-dimethoxybenzene
CID 54391207
bis(methyl (3S)-3-amino-3-(3,4-dimethoxyphenyl)propanoate);bis(methyl (3R)-3-amino-3-(3,4-dimethoxyphenyl)propanoate)
CID 157337826
4-amino-4-(3,4-dimethoxyphenyl)butanamide
CID 60862827
1-(3-ethoxy-4-methoxyphenyl)-3-methylsulfonylpropan-1-amine
CID 142700262

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethoxyphenyl)-2-ethylsulfonylethanamine?
The IUPAC name of 1-(3,4-dimethoxyphenyl)-2-ethylsulfonylethanamine (CID 64645587) is 1-(3,4-dimethoxyphenyl)-2-ethylsulfonylethanamine.
What is the SMILES notation for 1-(3,4-dimethoxyphenyl)-2-ethylsulfonylethanamine?
The canonical SMILES for 1-(3,4-dimethoxyphenyl)-2-ethylsulfonylethanamine is CCS(=O)(=O)CC(N)c1ccc(OC)c(OC)c1.
What is the InChIKey of 1-(3,4-dimethoxyphenyl)-2-ethylsulfonylethanamine?
The InChIKey is MBKKUPINRCBYDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO4S/c1-4-18(14,15)8-10(13)9-5-6-11(16-2)12(7-9)17-3/h5-7,10H,4,8,13H2,1-3H3.
What are the key properties of 1-(3,4-dimethoxyphenyl)-2-ethylsulfonylethanamine?
1-(3,4-dimethoxyphenyl)-2-ethylsulfonylethanamine has a molecular weight of 273.35 g/mol, XLogP of 1.14, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethoxyphenyl)-2-ethylsulfonylethanamine is sourced from PubChem (CID 64645587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).