1-(2,5-dimethylphenyl)-2-(1,1-dioxothiolan-3-yl)ethanamine

C14H21NO2S — CID 105120200

IUPAC1-(2,5-dimethylphenyl)-2-(1,1-dioxothiolan-3-yl)ethanamine
SMILESCc1ccc(C)c(C(N)CC2CCS(=O)(=O)C2)c1
InChIInChI=1S/C14H21NO2S/c1-10-3-4-11(2)13(7-10)14(15)8-12-5-6-18(16,17)9-12/h3-4,7,12,14H,5-6,8-9,15H2,1-2H3
InChIKeyOGALCZOXOXOOAV-UHFFFAOYSA-N
MW267.39 g/mol
LogP2.13
Rot. Bonds3

About 1-(2,5-dimethylphenyl)-2-(1,1-dioxothiolan-3-yl)ethanamine

1-(2,5-dimethylphenyl)-2-(1,1-dioxothiolan-3-yl)ethanamine (PubChem CID 105120200) has the molecular formula C14H21NO2S and a molecular weight of 267.39 g/mol. Its IUPAC name is 1-(2,5-dimethylphenyl)-2-(1,1-dioxothiolan-3-yl)ethanamine.

Molecular Properties

Compound Name1-(2,5-dimethylphenyl)-2-(1,1-dioxothiolan-3-yl)ethanamine
PubChem CID105120200
Molecular FormulaC14H21NO2S
Molecular Weight267.39 g/mol
Exact Mass267.13
IUPAC Name1-(2,5-dimethylphenyl)-2-(1,1-dioxothiolan-3-yl)ethanamine
SMILESCc1ccc(C)c(C(N)CC2CCS(=O)(=O)C2)c1
InChIInChI=1S/C14H21NO2S/c1-10-3-4-11(2)13(7-10)14(15)8-12-5-6-18(16,17)9-12/h3-4,7,12,14H,5-6,8-9,15H2,1-2H3
InChIKeyOGALCZOXOXOOAV-UHFFFAOYSA-N
XLogP2.13
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.39
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[1-(2,5-dimethylphenyl)-2-(1,1-dioxothiolan-3-yl)ethyl]hydrazine
CID 105292536
2-(1,1-dioxothiolan-3-yl)-1-(4-methyl-3-pyridinyl)ethanamine
CID 105164207
2-(1,1-dioxothiolan-3-yl)-1-(4-methoxy-2,5-dimethylphenyl)ethanamine
CID 105179040
2-(1,1-dioxothiolan-3-yl)-1-[2-methyl-4-(trifluoromethyl)phenyl]ethanamine
CID 102758164
[1-(2,4-dimethylphenyl)-2-(1,1-dioxothiolan-3-yl)ethyl]hydrazine
CID 105304658
2-(1,1-dioxothiolan-3-yl)-1-(2-methoxy-5-methylphenyl)ethanol
CID 105094959
[2-(1,1-dioxothiolan-3-yl)-1-(5-fluoro-2-methylphenyl)ethyl]hydrazine
CID 105302170
2-(1,1-dioxothiolan-3-yl)-1-(4-propan-2-ylphenyl)ethanamine
CID 105144795
1-(4-bromo-3-chloro-2-fluorophenyl)-2-(1,1-dioxothiolan-3-yl)ethanamine
CID 106764537
2-(1,1-dioxothiolan-3-yl)-1-(2-methylpyrazol-3-yl)ethanamine
CID 105148582
2-cyclopropyl-1-(2-fluoro-5-methylphenyl)ethanamine
CID 55297664
2-cyclopentyl-1-(2,4-dimethylphenyl)ethanamine
CID 43825536

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethylphenyl)-2-(1,1-dioxothiolan-3-yl)ethanamine?
The IUPAC name of 1-(2,5-dimethylphenyl)-2-(1,1-dioxothiolan-3-yl)ethanamine (CID 105120200) is 1-(2,5-dimethylphenyl)-2-(1,1-dioxothiolan-3-yl)ethanamine.
What is the SMILES notation for 1-(2,5-dimethylphenyl)-2-(1,1-dioxothiolan-3-yl)ethanamine?
The canonical SMILES for 1-(2,5-dimethylphenyl)-2-(1,1-dioxothiolan-3-yl)ethanamine is Cc1ccc(C)c(C(N)CC2CCS(=O)(=O)C2)c1.
What is the InChIKey of 1-(2,5-dimethylphenyl)-2-(1,1-dioxothiolan-3-yl)ethanamine?
The InChIKey is OGALCZOXOXOOAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2S/c1-10-3-4-11(2)13(7-10)14(15)8-12-5-6-18(16,17)9-12/h3-4,7,12,14H,5-6,8-9,15H2,1-2H3.
What are the key properties of 1-(2,5-dimethylphenyl)-2-(1,1-dioxothiolan-3-yl)ethanamine?
1-(2,5-dimethylphenyl)-2-(1,1-dioxothiolan-3-yl)ethanamine has a molecular weight of 267.39 g/mol, XLogP of 2.13, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethylphenyl)-2-(1,1-dioxothiolan-3-yl)ethanamine is sourced from PubChem (CID 105120200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).