2-(propylamino)naphthalene-1,4,5,8-tetrol

C13H15NO4 — CID 54271480

IUPAC2-(propylamino)naphthalene-1,4,5,8-tetrol
SMILESCCCNc1cc(O)c2c(O)ccc(O)c2c1O
InChIInChI=1S/C13H15NO4/c1-2-5-14-7-6-10(17)11-8(15)3-4-9(16)12(11)13(7)18/h3-4,6,14-18H,2,5H2,1H3
InChIKeyRKLGDITWDQLTSB-UHFFFAOYSA-N
MW249.27 g/mol
LogP2.48
Rot. Bonds3

About 2-(propylamino)naphthalene-1,4,5,8-tetrol

2-(propylamino)naphthalene-1,4,5,8-tetrol (PubChem CID 54271480) has the molecular formula C13H15NO4 and a molecular weight of 249.27 g/mol. Its IUPAC name is 2-(propylamino)naphthalene-1,4,5,8-tetrol.

Molecular Properties

Compound Name2-(propylamino)naphthalene-1,4,5,8-tetrol
PubChem CID54271480
Molecular FormulaC13H15NO4
Molecular Weight249.27 g/mol
Exact Mass249.10
IUPAC Name2-(propylamino)naphthalene-1,4,5,8-tetrol
SMILESCCCNc1cc(O)c2c(O)ccc(O)c2c1O
InChIInChI=1S/C13H15NO4/c1-2-5-14-7-6-10(17)11-8(15)3-4-9(16)12(11)13(7)18/h3-4,6,14-18H,2,5H2,1H3
InChIKeyRKLGDITWDQLTSB-UHFFFAOYSA-N
XLogP2.48
TPSA92.95 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 52.48
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(propylamino)naphthalene-1,4,5,8-tetrol?
The IUPAC name of 2-(propylamino)naphthalene-1,4,5,8-tetrol (CID 54271480) is 2-(propylamino)naphthalene-1,4,5,8-tetrol.
What is the SMILES notation for 2-(propylamino)naphthalene-1,4,5,8-tetrol?
The canonical SMILES for 2-(propylamino)naphthalene-1,4,5,8-tetrol is CCCNc1cc(O)c2c(O)ccc(O)c2c1O.
What is the InChIKey of 2-(propylamino)naphthalene-1,4,5,8-tetrol?
The InChIKey is RKLGDITWDQLTSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO4/c1-2-5-14-7-6-10(17)11-8(15)3-4-9(16)12(11)13(7)18/h3-4,6,14-18H,2,5H2,1H3.
What are the key properties of 2-(propylamino)naphthalene-1,4,5,8-tetrol?
2-(propylamino)naphthalene-1,4,5,8-tetrol has a molecular weight of 249.27 g/mol, XLogP of 2.48, 3 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(propylamino)naphthalene-1,4,5,8-tetrol is sourced from PubChem (CID 54271480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).