N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-1-(4-methylsulfonylphenyl)ethanamine

C20H25NO3S — CID 119121765

IUPACN-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-1-(4-methylsulfonylphenyl)ethanamine
SMILESCC(NCc1ccc2c(c1)CC(C)(C)O2)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C20H25NO3S/c1-14(16-6-8-18(9-7-16)25(4,22)23)21-13-15-5-10-19-17(11-15)12-20(2,3)24-19/h5-11,14,21H,12-13H2,1-4H3
InChIKeyUKGNFFLDJPQUTQ-UHFFFAOYSA-N
MW359.49 g/mol
LogP3.65
Rot. Bonds5

About N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-1-(4-methylsulfonylphenyl)ethanamine

N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-1-(4-methylsulfonylphenyl)ethanamine (PubChem CID 119121765) has the molecular formula C20H25NO3S and a molecular weight of 359.49 g/mol. Its IUPAC name is N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-1-(4-methylsulfonylphenyl)ethanamine.

Molecular Properties

Compound NameN-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-1-(4-methylsulfonylphenyl)ethanamine
PubChem CID119121765
Molecular FormulaC20H25NO3S
Molecular Weight359.49 g/mol
Exact Mass359.16
IUPAC NameN-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-1-(4-methylsulfonylphenyl)ethanamine
SMILESCC(NCc1ccc2c(c1)CC(C)(C)O2)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C20H25NO3S/c1-14(16-6-8-18(9-7-16)25(4,22)23)21-13-15-5-10-19-17(11-15)12-20(2,3)24-19/h5-11,14,21H,12-13H2,1-4H3
InChIKeyUKGNFFLDJPQUTQ-UHFFFAOYSA-N
XLogP3.65
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.49
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-1-(5-methylfuran-2-yl)ethanamine
CID 63271296
2-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methylamino]-3-methylbutanoic acid
CID 63271115
2-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methylamino]-N-methylpropanamide
CID 63270938
N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-1-(1,3-thiazol-2-yl)ethanamine
CID 63612015
N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]hydroxylamine
CID 82684913
2-cyclopropyl-N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]propan-1-amine
CID 115614307
N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]propan-1-amine
CID 63270798
2-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methylamino]-1-(4-fluorophenyl)ethanol
CID 119121786
N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-2-methylbutan-2-amine
CID 55168156
N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-2-methylsulfanylethanamine
CID 63378459
N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-2-pyrrolidin-1-ylpropan-1-amine
CID 78943038
N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-1-(2-methylsulfonylethyl)piperidin-4-amine
CID 119127897

Frequently Asked Questions

What is the IUPAC name of N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-1-(4-methylsulfonylphenyl)ethanamine?
The IUPAC name of N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-1-(4-methylsulfonylphenyl)ethanamine (CID 119121765) is N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-1-(4-methylsulfonylphenyl)ethanamine.
What is the SMILES notation for N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-1-(4-methylsulfonylphenyl)ethanamine?
The canonical SMILES for N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-1-(4-methylsulfonylphenyl)ethanamine is CC(NCc1ccc2c(c1)CC(C)(C)O2)c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-1-(4-methylsulfonylphenyl)ethanamine?
The InChIKey is UKGNFFLDJPQUTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO3S/c1-14(16-6-8-18(9-7-16)25(4,22)23)21-13-15-5-10-19-17(11-15)12-20(2,3)24-19/h5-11,14,21H,12-13H2,1-4H3.
What are the key properties of N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-1-(4-methylsulfonylphenyl)ethanamine?
N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-1-(4-methylsulfonylphenyl)ethanamine has a molecular weight of 359.49 g/mol, XLogP of 3.65, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-1-(4-methylsulfonylphenyl)ethanamine is sourced from PubChem (CID 119121765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).