6-(benzylamino)-5,6,7,8-tetrahydronaphthalene-2,3-diol

C17H19NO2 — CID 14708673

IUPAC6-(benzylamino)-5,6,7,8-tetrahydronaphthalene-2,3-diol
SMILESOc1cc2c(cc1O)CC(NCc1ccccc1)CC2
InChIInChI=1S/C17H19NO2/c19-16-9-13-6-7-15(8-14(13)10-17(16)20)18-11-12-4-2-1-3-5-12/h1-5,9-10,15,18-20H,6-8,11H2
InChIKeyYOZGWJXSKNAAGL-UHFFFAOYSA-N
MW269.34 g/mol
LogP2.74
Rot. Bonds3

About 6-(benzylamino)-5,6,7,8-tetrahydronaphthalene-2,3-diol

6-(benzylamino)-5,6,7,8-tetrahydronaphthalene-2,3-diol (PubChem CID 14708673) has the molecular formula C17H19NO2 and a molecular weight of 269.34 g/mol. Its IUPAC name is 6-(benzylamino)-5,6,7,8-tetrahydronaphthalene-2,3-diol.

Molecular Properties

Compound Name6-(benzylamino)-5,6,7,8-tetrahydronaphthalene-2,3-diol
PubChem CID14708673
Molecular FormulaC17H19NO2
Molecular Weight269.34 g/mol
Exact Mass269.14
IUPAC Name6-(benzylamino)-5,6,7,8-tetrahydronaphthalene-2,3-diol
SMILESOc1cc2c(cc1O)CC(NCc1ccccc1)CC2
InChIInChI=1S/C17H19NO2/c19-16-9-13-6-7-15(8-14(13)10-17(16)20)18-11-12-4-2-1-3-5-12/h1-5,9-10,15,18-20H,6-8,11H2
InChIKeyYOZGWJXSKNAAGL-UHFFFAOYSA-N
XLogP2.74
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 52.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(benzylamino)-5,6,7,8-tetrahydronaphthalene-2,3-diol?
The IUPAC name of 6-(benzylamino)-5,6,7,8-tetrahydronaphthalene-2,3-diol (CID 14708673) is 6-(benzylamino)-5,6,7,8-tetrahydronaphthalene-2,3-diol.
What is the SMILES notation for 6-(benzylamino)-5,6,7,8-tetrahydronaphthalene-2,3-diol?
The canonical SMILES for 6-(benzylamino)-5,6,7,8-tetrahydronaphthalene-2,3-diol is Oc1cc2c(cc1O)CC(NCc1ccccc1)CC2.
What is the InChIKey of 6-(benzylamino)-5,6,7,8-tetrahydronaphthalene-2,3-diol?
The InChIKey is YOZGWJXSKNAAGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO2/c19-16-9-13-6-7-15(8-14(13)10-17(16)20)18-11-12-4-2-1-3-5-12/h1-5,9-10,15,18-20H,6-8,11H2.
What are the key properties of 6-(benzylamino)-5,6,7,8-tetrahydronaphthalene-2,3-diol?
6-(benzylamino)-5,6,7,8-tetrahydronaphthalene-2,3-diol has a molecular weight of 269.34 g/mol, XLogP of 2.74, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(benzylamino)-5,6,7,8-tetrahydronaphthalene-2,3-diol is sourced from PubChem (CID 14708673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).