3-(1-adamantyl)-4-[3-[2-(1-adamantyl)-4-aminophenoxy]phenoxy]aniline

C38H44N2O2 — CID 67507188

IUPAC3-(1-adamantyl)-4-[3-[2-(1-adamantyl)-4-aminophenoxy]phenoxy]aniline
SMILESNc1ccc(Oc2cccc(Oc3ccc(N)cc3C34CC5CC(CC(C5)C3)C4)c2)c(C23CC4CC(CC(C4)C2)C3)c1
InChIInChI=1S/C38H44N2O2/c39-29-4-6-35(33(14-29)37-17-23-8-24(18-37)10-25(9-23)19-37)41-31-2-1-3-32(16-31)42-36-7-5-30(40)15-34(36)38-20-26-11-27(21-38)13-28(12-26)22-38/h1-7,14-16,23-28H,8-13,17-22,39-40H2
InChIKeyYVCRTOXUFLCZHO-UHFFFAOYSA-N
MW560.78 g/mol
LogP9.37
Rot. Bonds6

About 3-(1-adamantyl)-4-[3-[2-(1-adamantyl)-4-aminophenoxy]phenoxy]aniline

3-(1-adamantyl)-4-[3-[2-(1-adamantyl)-4-aminophenoxy]phenoxy]aniline (PubChem CID 67507188) has the molecular formula C38H44N2O2 and a molecular weight of 560.78 g/mol. Its IUPAC name is 3-(1-adamantyl)-4-[3-[2-(1-adamantyl)-4-aminophenoxy]phenoxy]aniline.

Molecular Properties

Compound Name3-(1-adamantyl)-4-[3-[2-(1-adamantyl)-4-aminophenoxy]phenoxy]aniline
PubChem CID67507188
Molecular FormulaC38H44N2O2
Molecular Weight560.78 g/mol
Exact Mass560.34
IUPAC Name3-(1-adamantyl)-4-[3-[2-(1-adamantyl)-4-aminophenoxy]phenoxy]aniline
SMILESNc1ccc(Oc2cccc(Oc3ccc(N)cc3C34CC5CC(CC(C5)C3)C4)c2)c(C23CC4CC(CC(C4)C2)C3)c1
InChIInChI=1S/C38H44N2O2/c39-29-4-6-35(33(14-29)37-17-23-8-24(18-37)10-25(9-23)19-37)41-31-2-1-3-32(16-31)42-36-7-5-30(40)15-34(36)38-20-26-11-27(21-38)13-28(12-26)22-38/h1-7,14-16,23-28H,8-13,17-22,39-40H2
InChIKeyYVCRTOXUFLCZHO-UHFFFAOYSA-N
XLogP9.37
TPSA70.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.78
LogP ≤ 59.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 3-(1-adamantyl)-4-[3-[2-(1-adamantyl)-4-aminophenoxy]phenoxy]aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(1-adamantyl)-4-[3-[2-(1-adamantyl)-4-aminophenoxy]phenoxy]aniline?
The IUPAC name of 3-(1-adamantyl)-4-[3-[2-(1-adamantyl)-4-aminophenoxy]phenoxy]aniline (CID 67507188) is 3-(1-adamantyl)-4-[3-[2-(1-adamantyl)-4-aminophenoxy]phenoxy]aniline.
What is the SMILES notation for 3-(1-adamantyl)-4-[3-[2-(1-adamantyl)-4-aminophenoxy]phenoxy]aniline?
The canonical SMILES for 3-(1-adamantyl)-4-[3-[2-(1-adamantyl)-4-aminophenoxy]phenoxy]aniline is Nc1ccc(Oc2cccc(Oc3ccc(N)cc3C34CC5CC(CC(C5)C3)C4)c2)c(C23CC4CC(CC(C4)C2)C3)c1.
What is the InChIKey of 3-(1-adamantyl)-4-[3-[2-(1-adamantyl)-4-aminophenoxy]phenoxy]aniline?
The InChIKey is YVCRTOXUFLCZHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H44N2O2/c39-29-4-6-35(33(14-29)37-17-23-8-24(18-37)10-25(9-23)19-37)41-31-2-1-3-32(16-31)42-36-7-5-30(40)15-34(36)38-20-26-11-27(21-38)13-28(12-26)22-38/h1-7,14-16,23-28H,8-13,17-22,39-40H2.
What are the key properties of 3-(1-adamantyl)-4-[3-[2-(1-adamantyl)-4-aminophenoxy]phenoxy]aniline?
3-(1-adamantyl)-4-[3-[2-(1-adamantyl)-4-aminophenoxy]phenoxy]aniline has a molecular weight of 560.78 g/mol, XLogP of 9.37, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-adamantyl)-4-[3-[2-(1-adamantyl)-4-aminophenoxy]phenoxy]aniline is sourced from PubChem (CID 67507188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).