2-(hydroxymethyl)-4-[hydroxy-[6-(2-naphthalen-1-ylethoxy)hexylamino]methyl]phenol

C26H33NO4 — CID 71819644

IUPAC2-(hydroxymethyl)-4-[hydroxy-[6-(2-naphthalen-1-ylethoxy)hexylamino]methyl]phenol
SMILESOCc1cc(C(O)NCCCCCCOCCc2cccc3ccccc23)ccc1O
InChIInChI=1S/C26H33NO4/c28-19-23-18-22(12-13-25(23)29)26(30)27-15-5-1-2-6-16-31-17-14-21-10-7-9-20-8-3-4-11-24(20)21/h3-4,7-13,18,26-30H,1-2,5-6,14-17,19H2
InChIKeyFJQCIDPICRVHHS-UHFFFAOYSA-N
MW423.55 g/mol
LogP4.44
Rot. Bonds13

About 2-(hydroxymethyl)-4-[hydroxy-[6-(2-naphthalen-1-ylethoxy)hexylamino]methyl]phenol

2-(hydroxymethyl)-4-[hydroxy-[6-(2-naphthalen-1-ylethoxy)hexylamino]methyl]phenol (PubChem CID 71819644) has the molecular formula C26H33NO4 and a molecular weight of 423.55 g/mol. Its IUPAC name is 2-(hydroxymethyl)-4-[hydroxy-[6-(2-naphthalen-1-ylethoxy)hexylamino]methyl]phenol.

Molecular Properties

Compound Name2-(hydroxymethyl)-4-[hydroxy-[6-(2-naphthalen-1-ylethoxy)hexylamino]methyl]phenol
PubChem CID71819644
Molecular FormulaC26H33NO4
Molecular Weight423.55 g/mol
Exact Mass423.24
IUPAC Name2-(hydroxymethyl)-4-[hydroxy-[6-(2-naphthalen-1-ylethoxy)hexylamino]methyl]phenol
SMILESOCc1cc(C(O)NCCCCCCOCCc2cccc3ccccc23)ccc1O
InChIInChI=1S/C26H33NO4/c28-19-23-18-22(12-13-25(23)29)26(30)27-15-5-1-2-6-16-31-17-14-21-10-7-9-20-8-3-4-11-24(20)21/h3-4,7-13,18,26-30H,1-2,5-6,14-17,19H2
InChIKeyFJQCIDPICRVHHS-UHFFFAOYSA-N
XLogP4.44
TPSA81.95 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.55
LogP ≤ 54.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-4-[hydroxy-[6-(2-naphthalen-1-ylethoxy)hexylamino]methyl]phenol?
The IUPAC name of 2-(hydroxymethyl)-4-[hydroxy-[6-(2-naphthalen-1-ylethoxy)hexylamino]methyl]phenol (CID 71819644) is 2-(hydroxymethyl)-4-[hydroxy-[6-(2-naphthalen-1-ylethoxy)hexylamino]methyl]phenol.
What is the SMILES notation for 2-(hydroxymethyl)-4-[hydroxy-[6-(2-naphthalen-1-ylethoxy)hexylamino]methyl]phenol?
The canonical SMILES for 2-(hydroxymethyl)-4-[hydroxy-[6-(2-naphthalen-1-ylethoxy)hexylamino]methyl]phenol is OCc1cc(C(O)NCCCCCCOCCc2cccc3ccccc23)ccc1O.
What is the InChIKey of 2-(hydroxymethyl)-4-[hydroxy-[6-(2-naphthalen-1-ylethoxy)hexylamino]methyl]phenol?
The InChIKey is FJQCIDPICRVHHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33NO4/c28-19-23-18-22(12-13-25(23)29)26(30)27-15-5-1-2-6-16-31-17-14-21-10-7-9-20-8-3-4-11-24(20)21/h3-4,7-13,18,26-30H,1-2,5-6,14-17,19H2.
What are the key properties of 2-(hydroxymethyl)-4-[hydroxy-[6-(2-naphthalen-1-ylethoxy)hexylamino]methyl]phenol?
2-(hydroxymethyl)-4-[hydroxy-[6-(2-naphthalen-1-ylethoxy)hexylamino]methyl]phenol has a molecular weight of 423.55 g/mol, XLogP of 4.44, 13 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-4-[hydroxy-[6-(2-naphthalen-1-ylethoxy)hexylamino]methyl]phenol is sourced from PubChem (CID 71819644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).