3-(1-adamantyl)-5-[3-[3-(1-adamantyl)-4-amino-5-hydroxyphenoxy]phenoxy]-2-aminophenol

C38H44N2O4 — CID 67506797

IUPAC3-(1-adamantyl)-5-[3-[3-(1-adamantyl)-4-amino-5-hydroxyphenoxy]phenoxy]-2-aminophenol
SMILESNc1c(O)cc(Oc2cccc(Oc3cc(O)c(N)c(C45CC6CC(CC(C6)C4)C5)c3)c2)cc1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C38H44N2O4/c39-35-31(37-15-21-4-22(16-37)6-23(5-21)17-37)11-29(13-33(35)41)43-27-2-1-3-28(10-27)44-30-12-32(36(40)34(42)14-30)38-18-24-7-25(19-38)9-26(8-24)20-38/h1-3,10-14,21-26,41-42H,4-9,15-20,39-40H2
InChIKeyMFGRRVUYHKYSGJ-UHFFFAOYSA-N
MW592.78 g/mol
LogP8.78
Rot. Bonds6

About 3-(1-adamantyl)-5-[3-[3-(1-adamantyl)-4-amino-5-hydroxyphenoxy]phenoxy]-2-aminophenol

3-(1-adamantyl)-5-[3-[3-(1-adamantyl)-4-amino-5-hydroxyphenoxy]phenoxy]-2-aminophenol (PubChem CID 67506797) has the molecular formula C38H44N2O4 and a molecular weight of 592.78 g/mol. Its IUPAC name is 3-(1-adamantyl)-5-[3-[3-(1-adamantyl)-4-amino-5-hydroxyphenoxy]phenoxy]-2-aminophenol.

Molecular Properties

Compound Name3-(1-adamantyl)-5-[3-[3-(1-adamantyl)-4-amino-5-hydroxyphenoxy]phenoxy]-2-aminophenol
PubChem CID67506797
Molecular FormulaC38H44N2O4
Molecular Weight592.78 g/mol
Exact Mass592.33
IUPAC Name3-(1-adamantyl)-5-[3-[3-(1-adamantyl)-4-amino-5-hydroxyphenoxy]phenoxy]-2-aminophenol
SMILESNc1c(O)cc(Oc2cccc(Oc3cc(O)c(N)c(C45CC6CC(CC(C6)C4)C5)c3)c2)cc1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C38H44N2O4/c39-35-31(37-15-21-4-22(16-37)6-23(5-21)17-37)11-29(13-33(35)41)43-27-2-1-3-28(10-27)44-30-12-32(36(40)34(42)14-30)38-18-24-7-25(19-38)9-26(8-24)20-38/h1-3,10-14,21-26,41-42H,4-9,15-20,39-40H2
InChIKeyMFGRRVUYHKYSGJ-UHFFFAOYSA-N
XLogP8.78
TPSA110.96 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.78
LogP ≤ 58.78
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'}

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Frequently Asked Questions

What is the IUPAC name of 3-(1-adamantyl)-5-[3-[3-(1-adamantyl)-4-amino-5-hydroxyphenoxy]phenoxy]-2-aminophenol?
The IUPAC name of 3-(1-adamantyl)-5-[3-[3-(1-adamantyl)-4-amino-5-hydroxyphenoxy]phenoxy]-2-aminophenol (CID 67506797) is 3-(1-adamantyl)-5-[3-[3-(1-adamantyl)-4-amino-5-hydroxyphenoxy]phenoxy]-2-aminophenol.
What is the SMILES notation for 3-(1-adamantyl)-5-[3-[3-(1-adamantyl)-4-amino-5-hydroxyphenoxy]phenoxy]-2-aminophenol?
The canonical SMILES for 3-(1-adamantyl)-5-[3-[3-(1-adamantyl)-4-amino-5-hydroxyphenoxy]phenoxy]-2-aminophenol is Nc1c(O)cc(Oc2cccc(Oc3cc(O)c(N)c(C45CC6CC(CC(C6)C4)C5)c3)c2)cc1C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 3-(1-adamantyl)-5-[3-[3-(1-adamantyl)-4-amino-5-hydroxyphenoxy]phenoxy]-2-aminophenol?
The InChIKey is MFGRRVUYHKYSGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H44N2O4/c39-35-31(37-15-21-4-22(16-37)6-23(5-21)17-37)11-29(13-33(35)41)43-27-2-1-3-28(10-27)44-30-12-32(36(40)34(42)14-30)38-18-24-7-25(19-38)9-26(8-24)20-38/h1-3,10-14,21-26,41-42H,4-9,15-20,39-40H2.
What are the key properties of 3-(1-adamantyl)-5-[3-[3-(1-adamantyl)-4-amino-5-hydroxyphenoxy]phenoxy]-2-aminophenol?
3-(1-adamantyl)-5-[3-[3-(1-adamantyl)-4-amino-5-hydroxyphenoxy]phenoxy]-2-aminophenol has a molecular weight of 592.78 g/mol, XLogP of 8.78, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-adamantyl)-5-[3-[3-(1-adamantyl)-4-amino-5-hydroxyphenoxy]phenoxy]-2-aminophenol is sourced from PubChem (CID 67506797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).