4-(4,5-diamino-2-methoxyphenoxy)butane-1-sulfonic acid

C11H18N2O5S — CID 20545463

IUPAC4-(4,5-diamino-2-methoxyphenoxy)butane-1-sulfonic acid
SMILESCOc1cc(N)c(N)cc1OCCCCS(=O)(=O)O
InChIInChI=1S/C11H18N2O5S/c1-17-10-6-8(12)9(13)7-11(10)18-4-2-3-5-19(14,15)16/h6-7H,2-5,12-13H2,1H3,(H,14,15,16)
InChIKeyNVZVLWCSTOPGPK-UHFFFAOYSA-N
MW290.34 g/mol
LogP0.91
Rot. Bonds7

About 4-(4,5-diamino-2-methoxyphenoxy)butane-1-sulfonic acid

4-(4,5-diamino-2-methoxyphenoxy)butane-1-sulfonic acid (PubChem CID 20545463) has the molecular formula C11H18N2O5S and a molecular weight of 290.34 g/mol. Its IUPAC name is 4-(4,5-diamino-2-methoxyphenoxy)butane-1-sulfonic acid.

Molecular Properties

Compound Name4-(4,5-diamino-2-methoxyphenoxy)butane-1-sulfonic acid
PubChem CID20545463
Molecular FormulaC11H18N2O5S
Molecular Weight290.34 g/mol
Exact Mass290.09
IUPAC Name4-(4,5-diamino-2-methoxyphenoxy)butane-1-sulfonic acid
SMILESCOc1cc(N)c(N)cc1OCCCCS(=O)(=O)O
InChIInChI=1S/C11H18N2O5S/c1-17-10-6-8(12)9(13)7-11(10)18-4-2-3-5-19(14,15)16/h6-7H,2-5,12-13H2,1H3,(H,14,15,16)
InChIKeyNVZVLWCSTOPGPK-UHFFFAOYSA-N
XLogP0.91
TPSA124.87 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.34
LogP ≤ 50.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[3,5-diamino-2-(4-sulfobutoxy)phenoxy]butane-1-sulfonic acid
CID 139991690
4-(2-aminophenoxy)butane-1-sulfonic acid
CID 18954137
4-(2,4-diaminophenoxy)butane-1-sulfonic acid;2-(2,5-diaminophenoxy)ethanesulfonic acid
CID 158743620
2-amino-4-methoxy-5-pentoxybenzoic acid
CID 43380063
3-[5-amino-2-[4-amino-2-(3-sulfopropoxy)phenyl]phenoxy]propane-1-sulfonic acid
CID 88995847
2-amino-4-[5-(3-amino-4-carboxybenzene-6-id-1-yl)oxypentoxy]-5-methoxybenzoic acid;uranium
CID 163991939
sodium;hydride;4-(4-methoxyphenoxy)butane-1-sulfonic acid
CID 173443474
2-(2,4-diaminophenoxy)ethanesulfonic acid
CID 88685601
3-(5-formyl-2,3-dimethoxyphenoxy)propane-1-sulfonic acid
CID 10711213
4-[2-[2-[2-[2-[3-[2-[2-[2-[2-(4-sulfobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-2-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]butane-1-sulfonic acid
CID 139335910
1-[2-amino-5-methoxy-4-(2-methoxyethoxy)phenyl]ethanone
CID 10823895
4-(2,5-dibromo-4-methoxyphenoxy)butane-1-sulfonamide
CID 79403949

Frequently Asked Questions

What is the IUPAC name of 4-(4,5-diamino-2-methoxyphenoxy)butane-1-sulfonic acid?
The IUPAC name of 4-(4,5-diamino-2-methoxyphenoxy)butane-1-sulfonic acid (CID 20545463) is 4-(4,5-diamino-2-methoxyphenoxy)butane-1-sulfonic acid.
What is the SMILES notation for 4-(4,5-diamino-2-methoxyphenoxy)butane-1-sulfonic acid?
The canonical SMILES for 4-(4,5-diamino-2-methoxyphenoxy)butane-1-sulfonic acid is COc1cc(N)c(N)cc1OCCCCS(=O)(=O)O.
What is the InChIKey of 4-(4,5-diamino-2-methoxyphenoxy)butane-1-sulfonic acid?
The InChIKey is NVZVLWCSTOPGPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O5S/c1-17-10-6-8(12)9(13)7-11(10)18-4-2-3-5-19(14,15)16/h6-7H,2-5,12-13H2,1H3,(H,14,15,16).
What are the key properties of 4-(4,5-diamino-2-methoxyphenoxy)butane-1-sulfonic acid?
4-(4,5-diamino-2-methoxyphenoxy)butane-1-sulfonic acid has a molecular weight of 290.34 g/mol, XLogP of 0.91, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,5-diamino-2-methoxyphenoxy)butane-1-sulfonic acid is sourced from PubChem (CID 20545463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).