2-(1,1-dioxothiolan-3-yl)-1-(4-methoxy-2,5-dimethylphenyl)ethanamine

C15H23NO3S — CID 105179040

IUPAC2-(1,1-dioxothiolan-3-yl)-1-(4-methoxy-2,5-dimethylphenyl)ethanamine
SMILESCOc1cc(C)c(C(N)CC2CCS(=O)(=O)C2)cc1C
InChIInChI=1S/C15H23NO3S/c1-10-7-15(19-3)11(2)6-13(10)14(16)8-12-4-5-20(17,18)9-12/h6-7,12,14H,4-5,8-9,16H2,1-3H3
InChIKeyQTNZVZUASHXUDV-UHFFFAOYSA-N
MW297.42 g/mol
LogP2.14
Rot. Bonds4

About 2-(1,1-dioxothiolan-3-yl)-1-(4-methoxy-2,5-dimethylphenyl)ethanamine

2-(1,1-dioxothiolan-3-yl)-1-(4-methoxy-2,5-dimethylphenyl)ethanamine (PubChem CID 105179040) has the molecular formula C15H23NO3S and a molecular weight of 297.42 g/mol. Its IUPAC name is 2-(1,1-dioxothiolan-3-yl)-1-(4-methoxy-2,5-dimethylphenyl)ethanamine.

Molecular Properties

Compound Name2-(1,1-dioxothiolan-3-yl)-1-(4-methoxy-2,5-dimethylphenyl)ethanamine
PubChem CID105179040
Molecular FormulaC15H23NO3S
Molecular Weight297.42 g/mol
Exact Mass297.14
IUPAC Name2-(1,1-dioxothiolan-3-yl)-1-(4-methoxy-2,5-dimethylphenyl)ethanamine
SMILESCOc1cc(C)c(C(N)CC2CCS(=O)(=O)C2)cc1C
InChIInChI=1S/C15H23NO3S/c1-10-7-15(19-3)11(2)6-13(10)14(16)8-12-4-5-20(17,18)9-12/h6-7,12,14H,4-5,8-9,16H2,1-3H3
InChIKeyQTNZVZUASHXUDV-UHFFFAOYSA-N
XLogP2.14
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.42
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2,5-dimethylphenyl)-2-(1,1-dioxothiolan-3-yl)ethanamine
CID 105120200
1-(4-methoxy-2,5-dimethylphenyl)-2-piperidin-4-ylethanamine
CID 116936466
2-(1,1-dioxothiolan-3-yl)-1-[2-methyl-4-(trifluoromethyl)phenyl]ethanamine
CID 102758164
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)ethanone
CID 105127199
2-(1,1-dioxothiolan-3-yl)-1-(4-methoxy-1-methylpyrazol-5-yl)ethanamine
CID 105186241
2-cyclopropyl-1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethanamine
CID 69279572
2-(1,1-dioxothiolan-3-yl)-1-(2-methoxy-5-methylphenyl)ethanol
CID 105094959
2-(1,1-dioxothiolan-3-yl)-1-(3-methoxypyrazin-2-yl)ethanamine
CID 105178630
1-(2,6-dimethoxyphenyl)-2-(1,1-dioxothiolan-3-yl)ethanol
CID 105131622
1-(1,1-dioxothiolan-3-yl)-3-(2-methoxyphenyl)propan-2-amine
CID 105107411
3-amino-3-(4-methoxy-2,5-dimethylphenyl)propanamide
CID 116850930

Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxothiolan-3-yl)-1-(4-methoxy-2,5-dimethylphenyl)ethanamine?
The IUPAC name of 2-(1,1-dioxothiolan-3-yl)-1-(4-methoxy-2,5-dimethylphenyl)ethanamine (CID 105179040) is 2-(1,1-dioxothiolan-3-yl)-1-(4-methoxy-2,5-dimethylphenyl)ethanamine.
What is the SMILES notation for 2-(1,1-dioxothiolan-3-yl)-1-(4-methoxy-2,5-dimethylphenyl)ethanamine?
The canonical SMILES for 2-(1,1-dioxothiolan-3-yl)-1-(4-methoxy-2,5-dimethylphenyl)ethanamine is COc1cc(C)c(C(N)CC2CCS(=O)(=O)C2)cc1C.
What is the InChIKey of 2-(1,1-dioxothiolan-3-yl)-1-(4-methoxy-2,5-dimethylphenyl)ethanamine?
The InChIKey is QTNZVZUASHXUDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO3S/c1-10-7-15(19-3)11(2)6-13(10)14(16)8-12-4-5-20(17,18)9-12/h6-7,12,14H,4-5,8-9,16H2,1-3H3.
What are the key properties of 2-(1,1-dioxothiolan-3-yl)-1-(4-methoxy-2,5-dimethylphenyl)ethanamine?
2-(1,1-dioxothiolan-3-yl)-1-(4-methoxy-2,5-dimethylphenyl)ethanamine has a molecular weight of 297.42 g/mol, XLogP of 2.14, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dioxothiolan-3-yl)-1-(4-methoxy-2,5-dimethylphenyl)ethanamine is sourced from PubChem (CID 105179040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).