2-methylsulfonyl-N-[(2,4,6-trimethoxyphenyl)methyl]ethanamine

C13H21NO5S — CID 60921052

IUPAC2-methylsulfonyl-N-[(2,4,6-trimethoxyphenyl)methyl]ethanamine
SMILESCOc1cc(OC)c(CNCCS(C)(=O)=O)c(OC)c1
InChIInChI=1S/C13H21NO5S/c1-17-10-7-12(18-2)11(13(8-10)19-3)9-14-5-6-20(4,15)16/h7-8,14H,5-6,9H2,1-4H3
InChIKeyVFKWDWQTDOSCIL-UHFFFAOYSA-N
MW303.38 g/mol
LogP0.85
Rot. Bonds8

About 2-methylsulfonyl-N-[(2,4,6-trimethoxyphenyl)methyl]ethanamine

2-methylsulfonyl-N-[(2,4,6-trimethoxyphenyl)methyl]ethanamine (PubChem CID 60921052) has the molecular formula C13H21NO5S and a molecular weight of 303.38 g/mol. Its IUPAC name is 2-methylsulfonyl-N-[(2,4,6-trimethoxyphenyl)methyl]ethanamine.

Molecular Properties

Compound Name2-methylsulfonyl-N-[(2,4,6-trimethoxyphenyl)methyl]ethanamine
PubChem CID60921052
Molecular FormulaC13H21NO5S
Molecular Weight303.38 g/mol
Exact Mass303.11
IUPAC Name2-methylsulfonyl-N-[(2,4,6-trimethoxyphenyl)methyl]ethanamine
SMILESCOc1cc(OC)c(CNCCS(C)(=O)=O)c(OC)c1
InChIInChI=1S/C13H21NO5S/c1-17-10-7-12(18-2)11(13(8-10)19-3)9-14-5-6-20(4,15)16/h7-8,14H,5-6,9H2,1-4H3
InChIKeyVFKWDWQTDOSCIL-UHFFFAOYSA-N
XLogP0.85
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.38
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[(2,4,6-trimethoxyphenyl)methylamino]ethanesulfonamide
CID 43551672
methyl 3-[(2,4,6-trimethoxyphenyl)methylamino]propanoate
CID 43344264
N-methyl-N'-[(2,4,6-trimethoxyphenyl)methyl]ethane-1,2-diamine
CID 115195875
N-[(2,4,6-trimethoxyphenyl)methyl]pentan-1-amine
CID 43090921
N-[(2,4-dimethoxyphenyl)methyl]-3-methylsulfonylpropan-1-amine
CID 54905855
[(2,4,6-trimethoxyphenyl)methylamino]methanethiol
CID 115227955
N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-2-methylsulfonylethanamine
CID 47267472
2-[(2,4,6-trimethoxyphenyl)methylamino]acetonitrile
CID 115131011
2-methoxy-4-[(2-methylsulfonylethylamino)methyl]phenol
CID 54932020
2-cyclopentyl-N-[(2,4,6-trimethoxyphenyl)methyl]ethanamine
CID 60733123
2-(2-methylprop-2-enoxy)-N-[(2,4,6-trimethoxyphenyl)methyl]ethanamine
CID 115699243
(2,4,6-trimethoxyphenyl)methyl methanesulfonate
CID 102620850

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfonyl-N-[(2,4,6-trimethoxyphenyl)methyl]ethanamine?
The IUPAC name of 2-methylsulfonyl-N-[(2,4,6-trimethoxyphenyl)methyl]ethanamine (CID 60921052) is 2-methylsulfonyl-N-[(2,4,6-trimethoxyphenyl)methyl]ethanamine.
What is the SMILES notation for 2-methylsulfonyl-N-[(2,4,6-trimethoxyphenyl)methyl]ethanamine?
The canonical SMILES for 2-methylsulfonyl-N-[(2,4,6-trimethoxyphenyl)methyl]ethanamine is COc1cc(OC)c(CNCCS(C)(=O)=O)c(OC)c1.
What is the InChIKey of 2-methylsulfonyl-N-[(2,4,6-trimethoxyphenyl)methyl]ethanamine?
The InChIKey is VFKWDWQTDOSCIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO5S/c1-17-10-7-12(18-2)11(13(8-10)19-3)9-14-5-6-20(4,15)16/h7-8,14H,5-6,9H2,1-4H3.
What are the key properties of 2-methylsulfonyl-N-[(2,4,6-trimethoxyphenyl)methyl]ethanamine?
2-methylsulfonyl-N-[(2,4,6-trimethoxyphenyl)methyl]ethanamine has a molecular weight of 303.38 g/mol, XLogP of 0.85, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfonyl-N-[(2,4,6-trimethoxyphenyl)methyl]ethanamine is sourced from PubChem (CID 60921052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).