1-(2-amino-4-methylphenoxy)propane-1-sulfonic acid

C10H15NO4S — CID 87293830

IUPAC1-(2-amino-4-methylphenoxy)propane-1-sulfonic acid
SMILESCCC(Oc1ccc(C)cc1N)S(=O)(=O)O
InChIInChI=1S/C10H15NO4S/c1-3-10(16(12,13)14)15-9-5-4-7(2)6-8(9)11/h4-6,10H,3,11H2,1-2H3,(H,12,13,14)
InChIKeyJRVOFPXSJUMMIF-UHFFFAOYSA-N
MW245.30 g/mol
LogP1.58
Rot. Bonds4

About 1-(2-amino-4-methylphenoxy)propane-1-sulfonic acid

1-(2-amino-4-methylphenoxy)propane-1-sulfonic acid (PubChem CID 87293830) has the molecular formula C10H15NO4S and a molecular weight of 245.30 g/mol. Its IUPAC name is 1-(2-amino-4-methylphenoxy)propane-1-sulfonic acid.

Molecular Properties

Compound Name1-(2-amino-4-methylphenoxy)propane-1-sulfonic acid
PubChem CID87293830
Molecular FormulaC10H15NO4S
Molecular Weight245.30 g/mol
Exact Mass245.07
IUPAC Name1-(2-amino-4-methylphenoxy)propane-1-sulfonic acid
SMILESCCC(Oc1ccc(C)cc1N)S(=O)(=O)O
InChIInChI=1S/C10H15NO4S/c1-3-10(16(12,13)14)15-9-5-4-7(2)6-8(9)11/h4-6,10H,3,11H2,1-2H3,(H,12,13,14)
InChIKeyJRVOFPXSJUMMIF-UHFFFAOYSA-N
XLogP1.58
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.30
LogP ≤ 51.58
H-Bond Donors ≤ 52
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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Related Compounds

2-(2-amino-4-methylphenoxy)-1-(4-fluorophenyl)butan-1-one
CID 46307899
2-[(3R)-heptan-3-yl]oxy-5-methylaniline
CID 40788232
2-(2-amino-4-methylphenoxy)-1-(4-ethylphenyl)butan-1-one
CID 46307783
2-(2-amino-4-methylphenoxy)-1-(4-methylphenyl)propan-1-one
CID 46307778
2-(2-amino-4-methylphenoxy)-1-thiophen-2-ylbutan-1-one
CID 46307920
2-(2-amino-4-methylphenoxy)-N-pentan-3-ylacetamide
CID 54957008
2-[(2R)-heptan-2-yl]oxy-5-methylaniline
CID 40788230
2-(2-amino-4-methylphenoxy)-1-naphthalen-2-ylbutan-1-one
CID 46307916
3-(2-amino-4-methylphenoxy)propan-1-ol
CID 43349600
(2-amino-4-methylphenyl) methyl carbonate
CID 130705115
2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-5-methylaniline
CID 102721568
2-(2-amino-4-methylphenoxy)-N-butan-2-ylacetamide
CID 61311273

Frequently Asked Questions

What is the IUPAC name of 1-(2-amino-4-methylphenoxy)propane-1-sulfonic acid?
The IUPAC name of 1-(2-amino-4-methylphenoxy)propane-1-sulfonic acid (CID 87293830) is 1-(2-amino-4-methylphenoxy)propane-1-sulfonic acid.
What is the SMILES notation for 1-(2-amino-4-methylphenoxy)propane-1-sulfonic acid?
The canonical SMILES for 1-(2-amino-4-methylphenoxy)propane-1-sulfonic acid is CCC(Oc1ccc(C)cc1N)S(=O)(=O)O.
What is the InChIKey of 1-(2-amino-4-methylphenoxy)propane-1-sulfonic acid?
The InChIKey is JRVOFPXSJUMMIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO4S/c1-3-10(16(12,13)14)15-9-5-4-7(2)6-8(9)11/h4-6,10H,3,11H2,1-2H3,(H,12,13,14).
What are the key properties of 1-(2-amino-4-methylphenoxy)propane-1-sulfonic acid?
1-(2-amino-4-methylphenoxy)propane-1-sulfonic acid has a molecular weight of 245.30 g/mol, XLogP of 1.58, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-amino-4-methylphenoxy)propane-1-sulfonic acid is sourced from PubChem (CID 87293830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).