5-amino-2-[(propan-2-ylamino)methyl]benzenesulfonic acid

C10H16N2O3S — CID 124926707

IUPAC5-amino-2-[(propan-2-ylamino)methyl]benzenesulfonic acid
SMILESCC(C)NCc1ccc(N)cc1S(=O)(=O)O
InChIInChI=1S/C10H16N2O3S/c1-7(2)12-6-8-3-4-9(11)5-10(8)16(13,14)15/h3-5,7,12H,6,11H2,1-2H3,(H,13,14,15)
InChIKeyKWLIDAPHQTVFQE-UHFFFAOYSA-N
MW244.32 g/mol
LogP1.01
Rot. Bonds4

About 5-amino-2-[(propan-2-ylamino)methyl]benzenesulfonic acid

5-amino-2-[(propan-2-ylamino)methyl]benzenesulfonic acid (PubChem CID 124926707) has the molecular formula C10H16N2O3S and a molecular weight of 244.32 g/mol. Its IUPAC name is 5-amino-2-[(propan-2-ylamino)methyl]benzenesulfonic acid.

Molecular Properties

Compound Name5-amino-2-[(propan-2-ylamino)methyl]benzenesulfonic acid
PubChem CID124926707
Molecular FormulaC10H16N2O3S
Molecular Weight244.32 g/mol
Exact Mass244.09
IUPAC Name5-amino-2-[(propan-2-ylamino)methyl]benzenesulfonic acid
SMILESCC(C)NCc1ccc(N)cc1S(=O)(=O)O
InChIInChI=1S/C10H16N2O3S/c1-7(2)12-6-8-3-4-9(11)5-10(8)16(13,14)15/h3-5,7,12H,6,11H2,1-2H3,(H,13,14,15)
InChIKeyKWLIDAPHQTVFQE-UHFFFAOYSA-N
XLogP1.01
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.32
LogP ≤ 51.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-amino-2-[(propan-2-ylamino)methyl]benzenesulfonic acid?
The IUPAC name of 5-amino-2-[(propan-2-ylamino)methyl]benzenesulfonic acid (CID 124926707) is 5-amino-2-[(propan-2-ylamino)methyl]benzenesulfonic acid.
What is the SMILES notation for 5-amino-2-[(propan-2-ylamino)methyl]benzenesulfonic acid?
The canonical SMILES for 5-amino-2-[(propan-2-ylamino)methyl]benzenesulfonic acid is CC(C)NCc1ccc(N)cc1S(=O)(=O)O.
What is the InChIKey of 5-amino-2-[(propan-2-ylamino)methyl]benzenesulfonic acid?
The InChIKey is KWLIDAPHQTVFQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O3S/c1-7(2)12-6-8-3-4-9(11)5-10(8)16(13,14)15/h3-5,7,12H,6,11H2,1-2H3,(H,13,14,15).
What are the key properties of 5-amino-2-[(propan-2-ylamino)methyl]benzenesulfonic acid?
5-amino-2-[(propan-2-ylamino)methyl]benzenesulfonic acid has a molecular weight of 244.32 g/mol, XLogP of 1.01, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-[(propan-2-ylamino)methyl]benzenesulfonic acid is sourced from PubChem (CID 124926707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).