2-[[4-(aminomethyl)-3-methoxyphenyl]methyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one

C13H18N2O4S — CID 106786001

IUPAC2-[[4-(aminomethyl)-3-methoxyphenyl]methyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one
SMILESCOc1cc(CN2C(=O)C(C)(C)S2(=O)=O)ccc1CN
InChIInChI=1S/C13H18N2O4S/c1-13(2)12(16)15(20(13,17)18)8-9-4-5-10(7-14)11(6-9)19-3/h4-6H,7-8,14H2,1-3H3
InChIKeyXQEXULBDFLTQBG-UHFFFAOYSA-N
MW298.36 g/mol
LogP0.60
Rot. Bonds4

About 2-[[4-(aminomethyl)-3-methoxyphenyl]methyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one

2-[[4-(aminomethyl)-3-methoxyphenyl]methyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one (PubChem CID 106786001) has the molecular formula C13H18N2O4S and a molecular weight of 298.36 g/mol. Its IUPAC name is 2-[[4-(aminomethyl)-3-methoxyphenyl]methyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one.

Molecular Properties

Compound Name2-[[4-(aminomethyl)-3-methoxyphenyl]methyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one
PubChem CID106786001
Molecular FormulaC13H18N2O4S
Molecular Weight298.36 g/mol
Exact Mass298.10
IUPAC Name2-[[4-(aminomethyl)-3-methoxyphenyl]methyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one
SMILESCOc1cc(CN2C(=O)C(C)(C)S2(=O)=O)ccc1CN
InChIInChI=1S/C13H18N2O4S/c1-13(2)12(16)15(20(13,17)18)8-9-4-5-10(7-14)11(6-9)19-3/h4-6H,7-8,14H2,1-3H3
InChIKeyXQEXULBDFLTQBG-UHFFFAOYSA-N
XLogP0.60
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.36
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(3-amino-4-chlorophenyl)methyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one
CID 79887024
[2-methoxy-4-[(4-methylpiperazin-1-yl)methyl]phenyl]methanamine
CID 84754851
2-[[4-(aminomethyl)-3-methoxyphenyl]methyl]-1H-pyridazine-3,6-dione
CID 106785880
1-[[4-(aminomethyl)-3-methoxyphenyl]methyl]-4-methylpiperidin-4-ol
CID 106785659
[4-(1,3-dihydroisoindol-2-ylmethyl)-2-methoxyphenyl]methanamine
CID 106785461
1-[[4-(aminomethyl)-3-methoxyphenyl]methyl]pyrrolidine-3,4-diol
CID 106785777
[4-[(4,4-dimethylazepan-1-yl)methyl]-2-methoxyphenyl]methanamine
CID 106785590
1-[[4-(aminomethyl)-3-methoxyphenyl]methyl]-1,4-diazepan-5-one
CID 106785491
[4-[[4-(cyclopropylmethyl)piperazin-1-yl]methyl]-2-methoxyphenyl]methanamine
CID 106785322
[2-methoxy-4-(methylsulfonylmethyl)phenyl]methanamine
CID 106794463
1-[[4-(aminomethyl)-3-methoxyphenyl]methyl]-3-methylpiperidin-3-ol
CID 106785727
[4-[(3,5-dimethylpiperidin-1-yl)methyl]-2-methoxyphenyl]methanamine
CID 84754831

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(aminomethyl)-3-methoxyphenyl]methyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one?
The IUPAC name of 2-[[4-(aminomethyl)-3-methoxyphenyl]methyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one (CID 106786001) is 2-[[4-(aminomethyl)-3-methoxyphenyl]methyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one.
What is the SMILES notation for 2-[[4-(aminomethyl)-3-methoxyphenyl]methyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one?
The canonical SMILES for 2-[[4-(aminomethyl)-3-methoxyphenyl]methyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one is COc1cc(CN2C(=O)C(C)(C)S2(=O)=O)ccc1CN.
What is the InChIKey of 2-[[4-(aminomethyl)-3-methoxyphenyl]methyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one?
The InChIKey is XQEXULBDFLTQBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4S/c1-13(2)12(16)15(20(13,17)18)8-9-4-5-10(7-14)11(6-9)19-3/h4-6H,7-8,14H2,1-3H3.
What are the key properties of 2-[[4-(aminomethyl)-3-methoxyphenyl]methyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one?
2-[[4-(aminomethyl)-3-methoxyphenyl]methyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one has a molecular weight of 298.36 g/mol, XLogP of 0.60, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(aminomethyl)-3-methoxyphenyl]methyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one is sourced from PubChem (CID 106786001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).