1-(3,3-dimethyl-2H-1-benzofuran-5-yl)-1-(1,1-dioxothiolan-3-yl)-N-methylmethanamine

C16H23NO3S — CID 107293620

IUPAC1-(3,3-dimethyl-2H-1-benzofuran-5-yl)-1-(1,1-dioxothiolan-3-yl)-N-methylmethanamine
SMILESCNC(c1ccc2c(c1)C(C)(C)CO2)C1CCS(=O)(=O)C1
InChIInChI=1S/C16H23NO3S/c1-16(2)10-20-14-5-4-11(8-13(14)16)15(17-3)12-6-7-21(18,19)9-12/h4-5,8,12,15,17H,6-7,9-10H2,1-3H3
InChIKeyXAINZADOFWVTSE-UHFFFAOYSA-N
MW309.43 g/mol
LogP2.05
Rot. Bonds3

About 1-(3,3-dimethyl-2H-1-benzofuran-5-yl)-1-(1,1-dioxothiolan-3-yl)-N-methylmethanamine

1-(3,3-dimethyl-2H-1-benzofuran-5-yl)-1-(1,1-dioxothiolan-3-yl)-N-methylmethanamine (PubChem CID 107293620) has the molecular formula C16H23NO3S and a molecular weight of 309.43 g/mol. Its IUPAC name is 1-(3,3-dimethyl-2H-1-benzofuran-5-yl)-1-(1,1-dioxothiolan-3-yl)-N-methylmethanamine.

Molecular Properties

Compound Name1-(3,3-dimethyl-2H-1-benzofuran-5-yl)-1-(1,1-dioxothiolan-3-yl)-N-methylmethanamine
PubChem CID107293620
Molecular FormulaC16H23NO3S
Molecular Weight309.43 g/mol
Exact Mass309.14
IUPAC Name1-(3,3-dimethyl-2H-1-benzofuran-5-yl)-1-(1,1-dioxothiolan-3-yl)-N-methylmethanamine
SMILESCNC(c1ccc2c(c1)C(C)(C)CO2)C1CCS(=O)(=O)C1
InChIInChI=1S/C16H23NO3S/c1-16(2)10-20-14-5-4-11(8-13(14)16)15(17-3)12-6-7-21(18,19)9-12/h4-5,8,12,15,17H,6-7,9-10H2,1-3H3
InChIKeyXAINZADOFWVTSE-UHFFFAOYSA-N
XLogP2.05
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.43
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3,3-dimethyl-2H-1-benzofuran-5-yl)-N-methyl-1-(oxan-2-yl)methanamine
CID 107293658
1-(3,3-dimethyl-2H-1-benzofuran-5-yl)-N-methyl-1-(3-methyloxolan-2-yl)methanamine
CID 107293682
1-(1,1-dioxothiolan-3-yl)-1-(furan-3-yl)-N-methylmethanamine
CID 115336729
N-[cyclohexyl-(3,3-dimethyl-2H-1-benzofuran-5-yl)methyl]ethanamine
CID 107293750
cycloheptyl-(3,3-dimethyl-2H-1-benzofuran-5-yl)methanol
CID 107294029
1-(3,3-dimethyl-2H-1-benzofuran-5-yl)-N-methyl-1-(1-methylcyclopentyl)methanamine
CID 107293642
1-(4-cyclopropyloxyphenyl)-1-(1,1-dioxothiolan-3-yl)-N-methylmethanamine
CID 114519704
cyclobutyl-(3,3-dimethyl-2H-1-benzofuran-5-yl)methanamine
CID 107293439
2-[bromo-(3,3-dimethyl-2H-1-benzofuran-5-yl)methyl]thiane 1,1-dioxide
CID 107294474
1-(1,1-dioxothiolan-3-yl)-N-methyl-1-pyrimidin-5-ylmethanamine
CID 115336731
1-(2,5-dimethylfuran-3-yl)-1-(1,1-dioxothiolan-3-yl)-N-methylmethanamine
CID 64906824
1-(1,1-dioxothiolan-3-yl)-1-(3-fluoro-5-methylphenyl)-N-methylmethanamine
CID 113289751

Frequently Asked Questions

What is the IUPAC name of 1-(3,3-dimethyl-2H-1-benzofuran-5-yl)-1-(1,1-dioxothiolan-3-yl)-N-methylmethanamine?
The IUPAC name of 1-(3,3-dimethyl-2H-1-benzofuran-5-yl)-1-(1,1-dioxothiolan-3-yl)-N-methylmethanamine (CID 107293620) is 1-(3,3-dimethyl-2H-1-benzofuran-5-yl)-1-(1,1-dioxothiolan-3-yl)-N-methylmethanamine.
What is the SMILES notation for 1-(3,3-dimethyl-2H-1-benzofuran-5-yl)-1-(1,1-dioxothiolan-3-yl)-N-methylmethanamine?
The canonical SMILES for 1-(3,3-dimethyl-2H-1-benzofuran-5-yl)-1-(1,1-dioxothiolan-3-yl)-N-methylmethanamine is CNC(c1ccc2c(c1)C(C)(C)CO2)C1CCS(=O)(=O)C1.
What is the InChIKey of 1-(3,3-dimethyl-2H-1-benzofuran-5-yl)-1-(1,1-dioxothiolan-3-yl)-N-methylmethanamine?
The InChIKey is XAINZADOFWVTSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3S/c1-16(2)10-20-14-5-4-11(8-13(14)16)15(17-3)12-6-7-21(18,19)9-12/h4-5,8,12,15,17H,6-7,9-10H2,1-3H3.
What are the key properties of 1-(3,3-dimethyl-2H-1-benzofuran-5-yl)-1-(1,1-dioxothiolan-3-yl)-N-methylmethanamine?
1-(3,3-dimethyl-2H-1-benzofuran-5-yl)-1-(1,1-dioxothiolan-3-yl)-N-methylmethanamine has a molecular weight of 309.43 g/mol, XLogP of 2.05, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-dimethyl-2H-1-benzofuran-5-yl)-1-(1,1-dioxothiolan-3-yl)-N-methylmethanamine is sourced from PubChem (CID 107293620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).