4-[[1-(1-adamantyl)-2-(3-amino-4-hydroxyphenoxy)-2-adamantyl]oxy]-2-aminophenol

C32H40N2O4 — CID 67506275

IUPAC4-[[1-(1-adamantyl)-2-(3-amino-4-hydroxyphenoxy)-2-adamantyl]oxy]-2-aminophenol
SMILESNc1cc(OC2(Oc3ccc(O)c(N)c3)C3CC4CC(C3)CC2(C23CC5CC(CC(C5)C2)C3)C4)ccc1O
InChIInChI=1S/C32H40N2O4/c33-26-11-24(1-3-28(26)35)37-32(38-25-2-4-29(36)27(34)12-25)23-9-21-8-22(10-23)17-31(32,16-21)30-13-18-5-19(14-30)7-20(6-18)15-30/h1-4,11-12,18-23,35-36H,5-10,13-17,33-34H2
InChIKeyGZIAMPVZKXEEHT-UHFFFAOYSA-N
MW516.68 g/mol
LogP6.46
Rot. Bonds5

About 4-[[1-(1-adamantyl)-2-(3-amino-4-hydroxyphenoxy)-2-adamantyl]oxy]-2-aminophenol

4-[[1-(1-adamantyl)-2-(3-amino-4-hydroxyphenoxy)-2-adamantyl]oxy]-2-aminophenol (PubChem CID 67506275) has the molecular formula C32H40N2O4 and a molecular weight of 516.68 g/mol. Its IUPAC name is 4-[[1-(1-adamantyl)-2-(3-amino-4-hydroxyphenoxy)-2-adamantyl]oxy]-2-aminophenol.

Molecular Properties

Compound Name4-[[1-(1-adamantyl)-2-(3-amino-4-hydroxyphenoxy)-2-adamantyl]oxy]-2-aminophenol
PubChem CID67506275
Molecular FormulaC32H40N2O4
Molecular Weight516.68 g/mol
Exact Mass516.30
IUPAC Name4-[[1-(1-adamantyl)-2-(3-amino-4-hydroxyphenoxy)-2-adamantyl]oxy]-2-aminophenol
SMILESNc1cc(OC2(Oc3ccc(O)c(N)c3)C3CC4CC(C3)CC2(C23CC5CC(CC(C5)C2)C3)C4)ccc1O
InChIInChI=1S/C32H40N2O4/c33-26-11-24(1-3-28(26)35)37-32(38-25-2-4-29(36)27(34)12-25)23-9-21-8-22(10-23)17-31(32,16-21)30-13-18-5-19(14-30)7-20(6-18)15-30/h1-4,11-12,18-23,35-36H,5-10,13-17,33-34H2
InChIKeyGZIAMPVZKXEEHT-UHFFFAOYSA-N
XLogP6.46
TPSA110.96 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.68
LogP ≤ 56.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'catechol', '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 4-[[1-(1-adamantyl)-2-(3-amino-4-hydroxyphenoxy)-2-adamantyl]oxy]-2-aminophenol?
The IUPAC name of 4-[[1-(1-adamantyl)-2-(3-amino-4-hydroxyphenoxy)-2-adamantyl]oxy]-2-aminophenol (CID 67506275) is 4-[[1-(1-adamantyl)-2-(3-amino-4-hydroxyphenoxy)-2-adamantyl]oxy]-2-aminophenol.
What is the SMILES notation for 4-[[1-(1-adamantyl)-2-(3-amino-4-hydroxyphenoxy)-2-adamantyl]oxy]-2-aminophenol?
The canonical SMILES for 4-[[1-(1-adamantyl)-2-(3-amino-4-hydroxyphenoxy)-2-adamantyl]oxy]-2-aminophenol is Nc1cc(OC2(Oc3ccc(O)c(N)c3)C3CC4CC(C3)CC2(C23CC5CC(CC(C5)C2)C3)C4)ccc1O.
What is the InChIKey of 4-[[1-(1-adamantyl)-2-(3-amino-4-hydroxyphenoxy)-2-adamantyl]oxy]-2-aminophenol?
The InChIKey is GZIAMPVZKXEEHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N2O4/c33-26-11-24(1-3-28(26)35)37-32(38-25-2-4-29(36)27(34)12-25)23-9-21-8-22(10-23)17-31(32,16-21)30-13-18-5-19(14-30)7-20(6-18)15-30/h1-4,11-12,18-23,35-36H,5-10,13-17,33-34H2.
What are the key properties of 4-[[1-(1-adamantyl)-2-(3-amino-4-hydroxyphenoxy)-2-adamantyl]oxy]-2-aminophenol?
4-[[1-(1-adamantyl)-2-(3-amino-4-hydroxyphenoxy)-2-adamantyl]oxy]-2-aminophenol has a molecular weight of 516.68 g/mol, XLogP of 6.46, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(1-adamantyl)-2-(3-amino-4-hydroxyphenoxy)-2-adamantyl]oxy]-2-aminophenol is sourced from PubChem (CID 67506275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).