1-(2,5-dimethoxy-4-methylsulfonylphenyl)propan-2-amine

C12H19NO4S — CID 542054

IUPAC1-(2,5-dimethoxy-4-methylsulfonylphenyl)propan-2-amine
SMILESCOc1cc(S(C)(=O)=O)c(OC)cc1CC(C)N
InChIInChI=1S/C12H19NO4S/c1-8(13)5-9-6-11(17-3)12(18(4,14)15)7-10(9)16-2/h6-8H,5,13H2,1-4H3
InChIKeyYDLBFQHWQNHGES-UHFFFAOYSA-N
MW273.35 g/mol
LogP1.00
Rot. Bonds5

About 1-(2,5-dimethoxy-4-methylsulfonylphenyl)propan-2-amine

1-(2,5-dimethoxy-4-methylsulfonylphenyl)propan-2-amine (PubChem CID 542054) has the molecular formula C12H19NO4S and a molecular weight of 273.35 g/mol. Its IUPAC name is 1-(2,5-dimethoxy-4-methylsulfonylphenyl)propan-2-amine.

Molecular Properties

Compound Name1-(2,5-dimethoxy-4-methylsulfonylphenyl)propan-2-amine
PubChem CID542054
Molecular FormulaC12H19NO4S
Molecular Weight273.35 g/mol
Exact Mass273.10
IUPAC Name1-(2,5-dimethoxy-4-methylsulfonylphenyl)propan-2-amine
SMILESCOc1cc(S(C)(=O)=O)c(OC)cc1CC(C)N
InChIInChI=1S/C12H19NO4S/c1-8(13)5-9-6-11(17-3)12(18(4,14)15)7-10(9)16-2/h6-8H,5,13H2,1-4H3
InChIKeyYDLBFQHWQNHGES-UHFFFAOYSA-N
XLogP1.00
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.35
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethoxy-4-methylsulfonylphenyl)propan-2-amine?
The IUPAC name of 1-(2,5-dimethoxy-4-methylsulfonylphenyl)propan-2-amine (CID 542054) is 1-(2,5-dimethoxy-4-methylsulfonylphenyl)propan-2-amine.
What is the SMILES notation for 1-(2,5-dimethoxy-4-methylsulfonylphenyl)propan-2-amine?
The canonical SMILES for 1-(2,5-dimethoxy-4-methylsulfonylphenyl)propan-2-amine is COc1cc(S(C)(=O)=O)c(OC)cc1CC(C)N.
What is the InChIKey of 1-(2,5-dimethoxy-4-methylsulfonylphenyl)propan-2-amine?
The InChIKey is YDLBFQHWQNHGES-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO4S/c1-8(13)5-9-6-11(17-3)12(18(4,14)15)7-10(9)16-2/h6-8H,5,13H2,1-4H3.
What are the key properties of 1-(2,5-dimethoxy-4-methylsulfonylphenyl)propan-2-amine?
1-(2,5-dimethoxy-4-methylsulfonylphenyl)propan-2-amine has a molecular weight of 273.35 g/mol, XLogP of 1.00, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethoxy-4-methylsulfonylphenyl)propan-2-amine is sourced from PubChem (CID 542054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).