4-(2-aminoethylamino)-3-hydroxynaphthalene-1-sulfonic acid

C12H14N2O4S — CID 44719976

IUPAC4-(2-aminoethylamino)-3-hydroxynaphthalene-1-sulfonic acid
SMILESNCCNc1c(O)cc(S(=O)(=O)O)c2ccccc12
InChIInChI=1S/C12H14N2O4S/c13-5-6-14-12-9-4-2-1-3-8(9)11(7-10(12)15)19(16,17)18/h1-4,7,14-15H,5-6,13H2,(H,16,17,18)
InChIKeyJIWTYYOTYZUYII-UHFFFAOYSA-N
MW282.32 g/mol
LogP1.16
Rot. Bonds4

About 4-(2-aminoethylamino)-3-hydroxynaphthalene-1-sulfonic acid

4-(2-aminoethylamino)-3-hydroxynaphthalene-1-sulfonic acid (PubChem CID 44719976) has the molecular formula C12H14N2O4S and a molecular weight of 282.32 g/mol. Its IUPAC name is 4-(2-aminoethylamino)-3-hydroxynaphthalene-1-sulfonic acid.

Molecular Properties

Compound Name4-(2-aminoethylamino)-3-hydroxynaphthalene-1-sulfonic acid
PubChem CID44719976
Molecular FormulaC12H14N2O4S
Molecular Weight282.32 g/mol
Exact Mass282.07
IUPAC Name4-(2-aminoethylamino)-3-hydroxynaphthalene-1-sulfonic acid
SMILESNCCNc1c(O)cc(S(=O)(=O)O)c2ccccc12
InChIInChI=1S/C12H14N2O4S/c13-5-6-14-12-9-4-2-1-3-8(9)11(7-10(12)15)19(16,17)18/h1-4,7,14-15H,5-6,13H2,(H,16,17,18)
InChIKeyJIWTYYOTYZUYII-UHFFFAOYSA-N
XLogP1.16
TPSA112.65 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.32
LogP ≤ 51.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[(2-cyanoacetyl)amino]-3-hydroxynaphthalene-1-sulfonic acid
CID 168524118
3-hydroxy-4-(1,2,2-tricyanoethenylamino)naphthalene-1-sulfonic acid
CID 168610574
4-(2-chloropropanoylamino)-3-hydroxynaphthalene-1-sulfonic acid
CID 18877404
4-amino-3-hydroxynaphthalene-1-sulfonic acid;naphthalen-2-ol
CID 88730201
4-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-3-hydroxynaphthalene-1-sulfonic acid
CID 172980133
sodium;3-amino-4-hydroxynaphthalene-1-sulfonic acid;hydride
CID 173284943
4-hydroxynaphthalene-1-sulfonic acid
CID 6791
3-hydroxy-4-[[4-[[2-[4-[(2-hydroxy-4-sulfonaphthalen-1-yl)carbamoyl]-2-methylanilino]-2-oxoacetyl]amino]-3-methylbenzoyl]amino]naphthalene-1-sulfonic acid
CID 88689807
4-hydroxynaphthalene-1-sulfonic acid;phenylmethanamine
CID 173118162
3-chloro-4-hydroxynaphthalene-1-sulfonic acid
CID 87294713
5-hydroxynaphthalene-1,3-disulfonic acid
CID 19366258
4-amino-3-hydroxynaphthalene-1,5-disulfonic acid
CID 19768160

Frequently Asked Questions

What is the IUPAC name of 4-(2-aminoethylamino)-3-hydroxynaphthalene-1-sulfonic acid?
The IUPAC name of 4-(2-aminoethylamino)-3-hydroxynaphthalene-1-sulfonic acid (CID 44719976) is 4-(2-aminoethylamino)-3-hydroxynaphthalene-1-sulfonic acid.
What is the SMILES notation for 4-(2-aminoethylamino)-3-hydroxynaphthalene-1-sulfonic acid?
The canonical SMILES for 4-(2-aminoethylamino)-3-hydroxynaphthalene-1-sulfonic acid is NCCNc1c(O)cc(S(=O)(=O)O)c2ccccc12.
What is the InChIKey of 4-(2-aminoethylamino)-3-hydroxynaphthalene-1-sulfonic acid?
The InChIKey is JIWTYYOTYZUYII-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O4S/c13-5-6-14-12-9-4-2-1-3-8(9)11(7-10(12)15)19(16,17)18/h1-4,7,14-15H,5-6,13H2,(H,16,17,18).
What are the key properties of 4-(2-aminoethylamino)-3-hydroxynaphthalene-1-sulfonic acid?
4-(2-aminoethylamino)-3-hydroxynaphthalene-1-sulfonic acid has a molecular weight of 282.32 g/mol, XLogP of 1.16, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-aminoethylamino)-3-hydroxynaphthalene-1-sulfonic acid is sourced from PubChem (CID 44719976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).