2-amino-5-(3-hydroxypropyl)-3-methylnaphthalene-1-sulfonic acid

C14H17NO4S — CID 87765874

IUPAC2-amino-5-(3-hydroxypropyl)-3-methylnaphthalene-1-sulfonic acid
SMILESCc1cc2c(CCCO)cccc2c(S(=O)(=O)O)c1N
InChIInChI=1S/C14H17NO4S/c1-9-8-12-10(5-3-7-16)4-2-6-11(12)14(13(9)15)20(17,18)19/h2,4,6,8,16H,3,5,7,15H2,1H3,(H,17,18,19)
InChIKeyJMHRHUZBWCFGAP-UHFFFAOYSA-N
MW295.36 g/mol
LogP1.90
Rot. Bonds4

About 2-amino-5-(3-hydroxypropyl)-3-methylnaphthalene-1-sulfonic acid

2-amino-5-(3-hydroxypropyl)-3-methylnaphthalene-1-sulfonic acid (PubChem CID 87765874) has the molecular formula C14H17NO4S and a molecular weight of 295.36 g/mol. Its IUPAC name is 2-amino-5-(3-hydroxypropyl)-3-methylnaphthalene-1-sulfonic acid.

Molecular Properties

Compound Name2-amino-5-(3-hydroxypropyl)-3-methylnaphthalene-1-sulfonic acid
PubChem CID87765874
Molecular FormulaC14H17NO4S
Molecular Weight295.36 g/mol
Exact Mass295.09
IUPAC Name2-amino-5-(3-hydroxypropyl)-3-methylnaphthalene-1-sulfonic acid
SMILESCc1cc2c(CCCO)cccc2c(S(=O)(=O)O)c1N
InChIInChI=1S/C14H17NO4S/c1-9-8-12-10(5-3-7-16)4-2-6-11(12)14(13(9)15)20(17,18)19/h2,4,6,8,16H,3,5,7,15H2,1H3,(H,17,18,19)
InChIKeyJMHRHUZBWCFGAP-UHFFFAOYSA-N
XLogP1.90
TPSA100.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.36
LogP ≤ 51.90
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 2-amino-5-(3-hydroxypropyl)-3-methylnaphthalene-1-sulfonic acid?
The IUPAC name of 2-amino-5-(3-hydroxypropyl)-3-methylnaphthalene-1-sulfonic acid (CID 87765874) is 2-amino-5-(3-hydroxypropyl)-3-methylnaphthalene-1-sulfonic acid.
What is the SMILES notation for 2-amino-5-(3-hydroxypropyl)-3-methylnaphthalene-1-sulfonic acid?
The canonical SMILES for 2-amino-5-(3-hydroxypropyl)-3-methylnaphthalene-1-sulfonic acid is Cc1cc2c(CCCO)cccc2c(S(=O)(=O)O)c1N.
What is the InChIKey of 2-amino-5-(3-hydroxypropyl)-3-methylnaphthalene-1-sulfonic acid?
The InChIKey is JMHRHUZBWCFGAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO4S/c1-9-8-12-10(5-3-7-16)4-2-6-11(12)14(13(9)15)20(17,18)19/h2,4,6,8,16H,3,5,7,15H2,1H3,(H,17,18,19).
What are the key properties of 2-amino-5-(3-hydroxypropyl)-3-methylnaphthalene-1-sulfonic acid?
2-amino-5-(3-hydroxypropyl)-3-methylnaphthalene-1-sulfonic acid has a molecular weight of 295.36 g/mol, XLogP of 1.90, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-(3-hydroxypropyl)-3-methylnaphthalene-1-sulfonic acid is sourced from PubChem (CID 87765874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).