[3,5-dimethyl-4-(2-propylsulfonylethoxy)phenyl]methanamine

C₁₄H₂₃NO₃S — CID 106721606

About [3,5-dimethyl-4-(2-propylsulfonylethoxy)phenyl]methanamine

[3,5-dimethyl-4-(2-propylsulfonylethoxy)phenyl]methanamine (PubChem CID 106721606) has the molecular formula C₁₄H₂₃NO₃S and a molecular weight of 285.41 g/mol. Its IUPAC name is [3,5-dimethyl-4-(2-propylsulfonylethoxy)phenyl]methanamine.

Molecular Properties

• Compound Name: [3,5-dimethyl-4-(2-propylsulfonylethoxy)phenyl]methanamine
• PubChem CID: 106721606
• Molecular Formula: C₁₄H₂₃NO₃S
• Molecular Weight: 285.41 g/mol
• Exact Mass: 285.14
• IUPAC Name: [3,5-dimethyl-4-(2-propylsulfonylethoxy)phenyl]methanamine
• SMILES: CCCS(=O)(=O)CCOc1c(C)cc(CN)cc1C
• InChI: InChI=1S/C14H23NO3S/c1-4-6-19(16,17)7-5-18-14-11(2)8-13(10-15)9-12(14)3/h8-9H,4-7,10,15H2,1-3H3
• InChIKey: WSSWAJPIJSMRPQ-UHFFFAOYSA-N
• XLogP: 1.97
• TPSA: 69.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 19
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	285.41
LogP ≤ 5	1.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of [3,5-dimethyl-4-(2-propylsulfonylethoxy)phenyl]methanamine?

The IUPAC name of [3,5-dimethyl-4-(2-propylsulfonylethoxy)phenyl]methanamine (CID 106721606) is [3,5-dimethyl-4-(2-propylsulfonylethoxy)phenyl]methanamine.

What is the SMILES notation for [3,5-dimethyl-4-(2-propylsulfonylethoxy)phenyl]methanamine?

The canonical SMILES for [3,5-dimethyl-4-(2-propylsulfonylethoxy)phenyl]methanamine is CCCS(=O)(=O)CCOc1c(C)cc(CN)cc1C.

What is the InChIKey of [3,5-dimethyl-4-(2-propylsulfonylethoxy)phenyl]methanamine?

The InChIKey is WSSWAJPIJSMRPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO3S/c1-4-6-19(16,17)7-5-18-14-11(2)8-13(10-15)9-12(14)3/h8-9H,4-7,10,15H2,1-3H3.

What are the key properties of [3,5-dimethyl-4-(2-propylsulfonylethoxy)phenyl]methanamine?

[3,5-dimethyl-4-(2-propylsulfonylethoxy)phenyl]methanamine has a molecular weight of 285.41 g/mol, XLogP of 1.97, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [3,5-dimethyl-4-(2-propylsulfonylethoxy)phenyl]methanamine is sourced from PubChem (CID 106721606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 106721606 — identifiers, structure, computed properties (public domain)

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