1-(3,4-dimethylphenyl)-2-(1,1-dioxothiolan-3-yl)-N-ethylethanamine

C16H25NO2S — CID 105140351

IUPAC1-(3,4-dimethylphenyl)-2-(1,1-dioxothiolan-3-yl)-N-ethylethanamine
SMILESCCNC(CC1CCS(=O)(=O)C1)c1ccc(C)c(C)c1
InChIInChI=1S/C16H25NO2S/c1-4-17-16(10-14-7-8-20(18,19)11-14)15-6-5-12(2)13(3)9-15/h5-6,9,14,16-17H,4,7-8,10-11H2,1-3H3
InChIKeyDPIJXVVIRRIDQL-UHFFFAOYSA-N
MW295.45 g/mol
LogP2.78
Rot. Bonds5

About 1-(3,4-dimethylphenyl)-2-(1,1-dioxothiolan-3-yl)-N-ethylethanamine

1-(3,4-dimethylphenyl)-2-(1,1-dioxothiolan-3-yl)-N-ethylethanamine (PubChem CID 105140351) has the molecular formula C16H25NO2S and a molecular weight of 295.45 g/mol. Its IUPAC name is 1-(3,4-dimethylphenyl)-2-(1,1-dioxothiolan-3-yl)-N-ethylethanamine.

Molecular Properties

Compound Name1-(3,4-dimethylphenyl)-2-(1,1-dioxothiolan-3-yl)-N-ethylethanamine
PubChem CID105140351
Molecular FormulaC16H25NO2S
Molecular Weight295.45 g/mol
Exact Mass295.16
IUPAC Name1-(3,4-dimethylphenyl)-2-(1,1-dioxothiolan-3-yl)-N-ethylethanamine
SMILESCCNC(CC1CCS(=O)(=O)C1)c1ccc(C)c(C)c1
InChIInChI=1S/C16H25NO2S/c1-4-17-16(10-14-7-8-20(18,19)11-14)15-6-5-12(2)13(3)9-15/h5-6,9,14,16-17H,4,7-8,10-11H2,1-3H3
InChIKeyDPIJXVVIRRIDQL-UHFFFAOYSA-N
XLogP2.78
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.45
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-(1,1-dioxothiolan-3-yl)-1-(3-fluoro-4-methylphenyl)ethyl]propan-1-amine
CID 107130330
1-(3,4-dimethylphenyl)-3-(1,1-dioxothiolan-3-yl)-N-ethylpropan-2-amine
CID 105109788
2-(1,1-dioxothiolan-3-yl)-N-ethyl-1-(3-methylthiophen-2-yl)ethanamine
CID 105166540
2-(1,1-dioxothiolan-3-yl)-1-(4-ethylphenyl)-N-methylethanamine
CID 105121790
N-[1-(3,5-difluorophenyl)-2-(1,1-dioxothiolan-3-yl)ethyl]propan-1-amine
CID 105141988
2-(1,1-dioxothiolan-3-yl)-N-ethyl-1-(2-fluorophenyl)ethanamine
CID 105119761
2-(1,1-dioxothiolan-3-yl)-N-methyl-1-(3-propylphenyl)ethanamine
CID 105187986
1-(5-chloro-2-methoxyphenyl)-2-(1,1-dioxothiolan-3-yl)-N-ethylethanamine
CID 105141005
1-(3,4-dimethylphenyl)-N-ethyl-2-(oxolan-2-yl)ethanamine
CID 62550458
[1-(2,5-dimethylphenyl)-2-(1,1-dioxothiolan-3-yl)ethyl]hydrazine
CID 105292536
N-[2-(1,1-dioxothiolan-3-yl)-1-(4-fluoro-2-methylphenyl)ethyl]propan-1-amine
CID 105142731
2-cyclopropyl-N-ethyl-1-(3-fluoro-4-methylphenyl)ethanamine
CID 64906377

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethylphenyl)-2-(1,1-dioxothiolan-3-yl)-N-ethylethanamine?
The IUPAC name of 1-(3,4-dimethylphenyl)-2-(1,1-dioxothiolan-3-yl)-N-ethylethanamine (CID 105140351) is 1-(3,4-dimethylphenyl)-2-(1,1-dioxothiolan-3-yl)-N-ethylethanamine.
What is the SMILES notation for 1-(3,4-dimethylphenyl)-2-(1,1-dioxothiolan-3-yl)-N-ethylethanamine?
The canonical SMILES for 1-(3,4-dimethylphenyl)-2-(1,1-dioxothiolan-3-yl)-N-ethylethanamine is CCNC(CC1CCS(=O)(=O)C1)c1ccc(C)c(C)c1.
What is the InChIKey of 1-(3,4-dimethylphenyl)-2-(1,1-dioxothiolan-3-yl)-N-ethylethanamine?
The InChIKey is DPIJXVVIRRIDQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO2S/c1-4-17-16(10-14-7-8-20(18,19)11-14)15-6-5-12(2)13(3)9-15/h5-6,9,14,16-17H,4,7-8,10-11H2,1-3H3.
What are the key properties of 1-(3,4-dimethylphenyl)-2-(1,1-dioxothiolan-3-yl)-N-ethylethanamine?
1-(3,4-dimethylphenyl)-2-(1,1-dioxothiolan-3-yl)-N-ethylethanamine has a molecular weight of 295.45 g/mol, XLogP of 2.78, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethylphenyl)-2-(1,1-dioxothiolan-3-yl)-N-ethylethanamine is sourced from PubChem (CID 105140351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).