2-(1,1-dioxothiolan-3-yl)-N-methyl-1-(3-propylphenyl)ethanamine

C16H25NO2S — CID 105187986

IUPAC2-(1,1-dioxothiolan-3-yl)-N-methyl-1-(3-propylphenyl)ethanamine
SMILESCCCc1cccc(C(CC2CCS(=O)(=O)C2)NC)c1
InChIInChI=1S/C16H25NO2S/c1-3-5-13-6-4-7-15(10-13)16(17-2)11-14-8-9-20(18,19)12-14/h4,6-7,10,14,16-17H,3,5,8-9,11-12H2,1-2H3
InChIKeyVUXPEMLMKMXRRY-UHFFFAOYSA-N
MW295.45 g/mol
LogP2.72
Rot. Bonds6

About 2-(1,1-dioxothiolan-3-yl)-N-methyl-1-(3-propylphenyl)ethanamine

2-(1,1-dioxothiolan-3-yl)-N-methyl-1-(3-propylphenyl)ethanamine (PubChem CID 105187986) has the molecular formula C16H25NO2S and a molecular weight of 295.45 g/mol. Its IUPAC name is 2-(1,1-dioxothiolan-3-yl)-N-methyl-1-(3-propylphenyl)ethanamine.

Molecular Properties

Compound Name2-(1,1-dioxothiolan-3-yl)-N-methyl-1-(3-propylphenyl)ethanamine
PubChem CID105187986
Molecular FormulaC16H25NO2S
Molecular Weight295.45 g/mol
Exact Mass295.16
IUPAC Name2-(1,1-dioxothiolan-3-yl)-N-methyl-1-(3-propylphenyl)ethanamine
SMILESCCCc1cccc(C(CC2CCS(=O)(=O)C2)NC)c1
InChIInChI=1S/C16H25NO2S/c1-3-5-13-6-4-7-15(10-13)16(17-2)11-14-8-9-20(18,19)12-14/h4,6-7,10,14,16-17H,3,5,8-9,11-12H2,1-2H3
InChIKeyVUXPEMLMKMXRRY-UHFFFAOYSA-N
XLogP2.72
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.45
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(1,1-dioxothiolan-3-yl)-1-(3-propylphenyl)ethanol
CID 105131014
2-(1,1-dioxothiolan-3-yl)-1-(4-ethylphenyl)-N-methylethanamine
CID 105121790
1-(3,4-dimethylphenyl)-2-(1,1-dioxothiolan-3-yl)-N-ethylethanamine
CID 105140351
2-(1,1-dioxothiolan-3-yl)-1-(4-methoxyphenyl)-N-methylethanamine
CID 105095465
N-ethyl-1-(3-propylphenyl)-2-(thian-4-yl)ethanamine
CID 105188025
2-cycloheptyl-1-(3-ethylphenyl)-N-methylethanamine
CID 105018546
2-(1,1-dioxothiolan-3-yl)-N-ethyl-1-(2-fluorophenyl)ethanamine
CID 105119761
N-[2-(oxolan-3-yl)-1-(3-propylphenyl)ethyl]propan-1-amine
CID 116545062
N-[2-(1,1-dioxothiolan-3-yl)-1-(3-fluoro-4-methylphenyl)ethyl]propan-1-amine
CID 107130330
1-(1,1-dioxothiolan-3-yl)-3-(3-methylphenyl)-N-propylpropan-2-amine
CID 105091061
N-[1-(3,5-difluorophenyl)-2-(1,1-dioxothiolan-3-yl)ethyl]propan-1-amine
CID 105141988
2-cyclopentyl-N-methyl-1-(4-propylphenyl)ethanamine
CID 60771358

Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxothiolan-3-yl)-N-methyl-1-(3-propylphenyl)ethanamine?
The IUPAC name of 2-(1,1-dioxothiolan-3-yl)-N-methyl-1-(3-propylphenyl)ethanamine (CID 105187986) is 2-(1,1-dioxothiolan-3-yl)-N-methyl-1-(3-propylphenyl)ethanamine.
What is the SMILES notation for 2-(1,1-dioxothiolan-3-yl)-N-methyl-1-(3-propylphenyl)ethanamine?
The canonical SMILES for 2-(1,1-dioxothiolan-3-yl)-N-methyl-1-(3-propylphenyl)ethanamine is CCCc1cccc(C(CC2CCS(=O)(=O)C2)NC)c1.
What is the InChIKey of 2-(1,1-dioxothiolan-3-yl)-N-methyl-1-(3-propylphenyl)ethanamine?
The InChIKey is VUXPEMLMKMXRRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO2S/c1-3-5-13-6-4-7-15(10-13)16(17-2)11-14-8-9-20(18,19)12-14/h4,6-7,10,14,16-17H,3,5,8-9,11-12H2,1-2H3.
What are the key properties of 2-(1,1-dioxothiolan-3-yl)-N-methyl-1-(3-propylphenyl)ethanamine?
2-(1,1-dioxothiolan-3-yl)-N-methyl-1-(3-propylphenyl)ethanamine has a molecular weight of 295.45 g/mol, XLogP of 2.72, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dioxothiolan-3-yl)-N-methyl-1-(3-propylphenyl)ethanamine is sourced from PubChem (CID 105187986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).