2-(1-aminoethyl)-4,6-di(propan-2-yl)benzenesulfonic acid

C14H23NO3S — CID 58937721

IUPAC2-(1-aminoethyl)-4,6-di(propan-2-yl)benzenesulfonic acid
SMILESCC(C)c1cc(C(C)C)c(S(=O)(=O)O)c(C(C)N)c1
InChIInChI=1S/C14H23NO3S/c1-8(2)11-6-12(9(3)4)14(19(16,17)18)13(7-11)10(5)15/h6-10H,15H2,1-5H3,(H,16,17,18)
InChIKeyIJVCZJUUCKAETO-UHFFFAOYSA-N
MW285.41 g/mol
LogP3.20
Rot. Bonds4

About 2-(1-aminoethyl)-4,6-di(propan-2-yl)benzenesulfonic acid

2-(1-aminoethyl)-4,6-di(propan-2-yl)benzenesulfonic acid (PubChem CID 58937721) has the molecular formula C14H23NO3S and a molecular weight of 285.41 g/mol. Its IUPAC name is 2-(1-aminoethyl)-4,6-di(propan-2-yl)benzenesulfonic acid.

Molecular Properties

Compound Name2-(1-aminoethyl)-4,6-di(propan-2-yl)benzenesulfonic acid
PubChem CID58937721
Molecular FormulaC14H23NO3S
Molecular Weight285.41 g/mol
Exact Mass285.14
IUPAC Name2-(1-aminoethyl)-4,6-di(propan-2-yl)benzenesulfonic acid
SMILESCC(C)c1cc(C(C)C)c(S(=O)(=O)O)c(C(C)N)c1
InChIInChI=1S/C14H23NO3S/c1-8(2)11-6-12(9(3)4)14(19(16,17)18)13(7-11)10(5)15/h6-10H,15H2,1-5H3,(H,16,17,18)
InChIKeyIJVCZJUUCKAETO-UHFFFAOYSA-N
XLogP3.20
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.41
LogP ≤ 53.20
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 2-(1-aminoethyl)-4,6-di(propan-2-yl)benzenesulfonic acid?
The IUPAC name of 2-(1-aminoethyl)-4,6-di(propan-2-yl)benzenesulfonic acid (CID 58937721) is 2-(1-aminoethyl)-4,6-di(propan-2-yl)benzenesulfonic acid.
What is the SMILES notation for 2-(1-aminoethyl)-4,6-di(propan-2-yl)benzenesulfonic acid?
The canonical SMILES for 2-(1-aminoethyl)-4,6-di(propan-2-yl)benzenesulfonic acid is CC(C)c1cc(C(C)C)c(S(=O)(=O)O)c(C(C)N)c1.
What is the InChIKey of 2-(1-aminoethyl)-4,6-di(propan-2-yl)benzenesulfonic acid?
The InChIKey is IJVCZJUUCKAETO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO3S/c1-8(2)11-6-12(9(3)4)14(19(16,17)18)13(7-11)10(5)15/h6-10H,15H2,1-5H3,(H,16,17,18).
What are the key properties of 2-(1-aminoethyl)-4,6-di(propan-2-yl)benzenesulfonic acid?
2-(1-aminoethyl)-4,6-di(propan-2-yl)benzenesulfonic acid has a molecular weight of 285.41 g/mol, XLogP of 3.20, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-aminoethyl)-4,6-di(propan-2-yl)benzenesulfonic acid is sourced from PubChem (CID 58937721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).