4-[1-(ethylamino)-2,2-dimethylpropyl]benzenesulfonic acid

C13H21NO3S — CID 139351120

IUPAC4-[1-(ethylamino)-2,2-dimethylpropyl]benzenesulfonic acid
SMILESCCNC(c1ccc(S(=O)(=O)O)cc1)C(C)(C)C
InChIInChI=1S/C13H21NO3S/c1-5-14-12(13(2,3)4)10-6-8-11(9-7-10)18(15,16)17/h6-9,12,14H,5H2,1-4H3,(H,15,16,17)
InChIKeyANNKWWFYSDNUGL-UHFFFAOYSA-N
MW271.38 g/mol
LogP2.63
Rot. Bonds4

About 4-[1-(ethylamino)-2,2-dimethylpropyl]benzenesulfonic acid

4-[1-(ethylamino)-2,2-dimethylpropyl]benzenesulfonic acid (PubChem CID 139351120) has the molecular formula C13H21NO3S and a molecular weight of 271.38 g/mol. Its IUPAC name is 4-[1-(ethylamino)-2,2-dimethylpropyl]benzenesulfonic acid.

Molecular Properties

Compound Name4-[1-(ethylamino)-2,2-dimethylpropyl]benzenesulfonic acid
PubChem CID139351120
Molecular FormulaC13H21NO3S
Molecular Weight271.38 g/mol
Exact Mass271.12
IUPAC Name4-[1-(ethylamino)-2,2-dimethylpropyl]benzenesulfonic acid
SMILESCCNC(c1ccc(S(=O)(=O)O)cc1)C(C)(C)C
InChIInChI=1S/C13H21NO3S/c1-5-14-12(13(2,3)4)10-6-8-11(9-7-10)18(15,16)17/h6-9,12,14H,5H2,1-4H3,(H,15,16,17)
InChIKeyANNKWWFYSDNUGL-UHFFFAOYSA-N
XLogP2.63
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.38
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(ethylamino)-2,2-dimethylpropyl]benzenesulfonic acid?
The IUPAC name of 4-[1-(ethylamino)-2,2-dimethylpropyl]benzenesulfonic acid (CID 139351120) is 4-[1-(ethylamino)-2,2-dimethylpropyl]benzenesulfonic acid.
What is the SMILES notation for 4-[1-(ethylamino)-2,2-dimethylpropyl]benzenesulfonic acid?
The canonical SMILES for 4-[1-(ethylamino)-2,2-dimethylpropyl]benzenesulfonic acid is CCNC(c1ccc(S(=O)(=O)O)cc1)C(C)(C)C.
What is the InChIKey of 4-[1-(ethylamino)-2,2-dimethylpropyl]benzenesulfonic acid?
The InChIKey is ANNKWWFYSDNUGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO3S/c1-5-14-12(13(2,3)4)10-6-8-11(9-7-10)18(15,16)17/h6-9,12,14H,5H2,1-4H3,(H,15,16,17).
What are the key properties of 4-[1-(ethylamino)-2,2-dimethylpropyl]benzenesulfonic acid?
4-[1-(ethylamino)-2,2-dimethylpropyl]benzenesulfonic acid has a molecular weight of 271.38 g/mol, XLogP of 2.63, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(ethylamino)-2,2-dimethylpropyl]benzenesulfonic acid is sourced from PubChem (CID 139351120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).