6-[hexyl-[2-(3-hydroxy-4-methoxyphenyl)ethylamino]amino]-5,6,7,8-tetrahydronaphthalene-1,2-diol

C25H36N2O4 — CID 67716996

IUPAC6-[hexyl-[2-(3-hydroxy-4-methoxyphenyl)ethylamino]amino]-5,6,7,8-tetrahydronaphthalene-1,2-diol
SMILESCCCCCCN(NCCc1ccc(OC)c(O)c1)C1CCc2c(ccc(O)c2O)C1
InChIInChI=1S/C25H36N2O4/c1-3-4-5-6-15-27(26-14-13-18-7-12-24(31-2)23(29)16-18)20-9-10-21-19(17-20)8-11-22(28)25(21)30/h7-8,11-12,16,20,26,28-30H,3-6,9-10,13-15,17H2,1-2H3
InChIKeyRWHPLJMNDKEQEF-UHFFFAOYSA-N
MW428.57 g/mol
LogP4.30
Rot. Bonds11

About 6-[hexyl-[2-(3-hydroxy-4-methoxyphenyl)ethylamino]amino]-5,6,7,8-tetrahydronaphthalene-1,2-diol

6-[hexyl-[2-(3-hydroxy-4-methoxyphenyl)ethylamino]amino]-5,6,7,8-tetrahydronaphthalene-1,2-diol (PubChem CID 67716996) has the molecular formula C25H36N2O4 and a molecular weight of 428.57 g/mol. Its IUPAC name is 6-[hexyl-[2-(3-hydroxy-4-methoxyphenyl)ethylamino]amino]-5,6,7,8-tetrahydronaphthalene-1,2-diol.

Molecular Properties

Compound Name6-[hexyl-[2-(3-hydroxy-4-methoxyphenyl)ethylamino]amino]-5,6,7,8-tetrahydronaphthalene-1,2-diol
PubChem CID67716996
Molecular FormulaC25H36N2O4
Molecular Weight428.57 g/mol
Exact Mass428.27
IUPAC Name6-[hexyl-[2-(3-hydroxy-4-methoxyphenyl)ethylamino]amino]-5,6,7,8-tetrahydronaphthalene-1,2-diol
SMILESCCCCCCN(NCCc1ccc(OC)c(O)c1)C1CCc2c(ccc(O)c2O)C1
InChIInChI=1S/C25H36N2O4/c1-3-4-5-6-15-27(26-14-13-18-7-12-24(31-2)23(29)16-18)20-9-10-21-19(17-20)8-11-22(28)25(21)30/h7-8,11-12,16,20,26,28-30H,3-6,9-10,13-15,17H2,1-2H3
InChIKeyRWHPLJMNDKEQEF-UHFFFAOYSA-N
XLogP4.30
TPSA85.19 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.57
LogP ≤ 54.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[hexyl-[2-(3-hydroxy-4-methoxyphenyl)ethylamino]amino]-5,6,7,8-tetrahydronaphthalene-1,2-diol?
The IUPAC name of 6-[hexyl-[2-(3-hydroxy-4-methoxyphenyl)ethylamino]amino]-5,6,7,8-tetrahydronaphthalene-1,2-diol (CID 67716996) is 6-[hexyl-[2-(3-hydroxy-4-methoxyphenyl)ethylamino]amino]-5,6,7,8-tetrahydronaphthalene-1,2-diol.
What is the SMILES notation for 6-[hexyl-[2-(3-hydroxy-4-methoxyphenyl)ethylamino]amino]-5,6,7,8-tetrahydronaphthalene-1,2-diol?
The canonical SMILES for 6-[hexyl-[2-(3-hydroxy-4-methoxyphenyl)ethylamino]amino]-5,6,7,8-tetrahydronaphthalene-1,2-diol is CCCCCCN(NCCc1ccc(OC)c(O)c1)C1CCc2c(ccc(O)c2O)C1.
What is the InChIKey of 6-[hexyl-[2-(3-hydroxy-4-methoxyphenyl)ethylamino]amino]-5,6,7,8-tetrahydronaphthalene-1,2-diol?
The InChIKey is RWHPLJMNDKEQEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N2O4/c1-3-4-5-6-15-27(26-14-13-18-7-12-24(31-2)23(29)16-18)20-9-10-21-19(17-20)8-11-22(28)25(21)30/h7-8,11-12,16,20,26,28-30H,3-6,9-10,13-15,17H2,1-2H3.
What are the key properties of 6-[hexyl-[2-(3-hydroxy-4-methoxyphenyl)ethylamino]amino]-5,6,7,8-tetrahydronaphthalene-1,2-diol?
6-[hexyl-[2-(3-hydroxy-4-methoxyphenyl)ethylamino]amino]-5,6,7,8-tetrahydronaphthalene-1,2-diol has a molecular weight of 428.57 g/mol, XLogP of 4.30, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[hexyl-[2-(3-hydroxy-4-methoxyphenyl)ethylamino]amino]-5,6,7,8-tetrahydronaphthalene-1,2-diol is sourced from PubChem (CID 67716996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).