4-[2,5-bis(3-aminophenyl)-4-(3-hydroxy-3-methylbutyl)phenyl]-2-methylbutan-2-ol

C28H36N2O2 — CID 155235882

IUPAC4-[2,5-bis(3-aminophenyl)-4-(3-hydroxy-3-methylbutyl)phenyl]-2-methylbutan-2-ol
SMILESCC(C)(O)CCc1cc(-c2cccc(N)c2)c(CCC(C)(C)O)cc1-c1cccc(N)c1
InChIInChI=1S/C28H36N2O2/c1-27(2,31)13-11-21-17-26(20-8-6-10-24(30)16-20)22(12-14-28(3,4)32)18-25(21)19-7-5-9-23(29)15-19/h5-10,15-18,31-32H,11-14,29-30H2,1-4H3
InChIKeyPJIMIGMOLPJJFO-UHFFFAOYSA-N
MW432.61 g/mol
LogP5.59
Rot. Bonds8

About 4-[2,5-bis(3-aminophenyl)-4-(3-hydroxy-3-methylbutyl)phenyl]-2-methylbutan-2-ol

4-[2,5-bis(3-aminophenyl)-4-(3-hydroxy-3-methylbutyl)phenyl]-2-methylbutan-2-ol (PubChem CID 155235882) has the molecular formula C28H36N2O2 and a molecular weight of 432.61 g/mol. Its IUPAC name is 4-[2,5-bis(3-aminophenyl)-4-(3-hydroxy-3-methylbutyl)phenyl]-2-methylbutan-2-ol.

Molecular Properties

Compound Name4-[2,5-bis(3-aminophenyl)-4-(3-hydroxy-3-methylbutyl)phenyl]-2-methylbutan-2-ol
PubChem CID155235882
Molecular FormulaC28H36N2O2
Molecular Weight432.61 g/mol
Exact Mass432.28
IUPAC Name4-[2,5-bis(3-aminophenyl)-4-(3-hydroxy-3-methylbutyl)phenyl]-2-methylbutan-2-ol
SMILESCC(C)(O)CCc1cc(-c2cccc(N)c2)c(CCC(C)(C)O)cc1-c1cccc(N)c1
InChIInChI=1S/C28H36N2O2/c1-27(2,31)13-11-21-17-26(20-8-6-10-24(30)16-20)22(12-14-28(3,4)32)18-25(21)19-7-5-9-23(29)15-19/h5-10,15-18,31-32H,11-14,29-30H2,1-4H3
InChIKeyPJIMIGMOLPJJFO-UHFFFAOYSA-N
XLogP5.59
TPSA92.50 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.61
LogP ≤ 55.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2,5-bis(3-aminophenyl)-4-(3-hydroxy-3-methylbutyl)phenyl]-2-methylbutan-2-ol?
The IUPAC name of 4-[2,5-bis(3-aminophenyl)-4-(3-hydroxy-3-methylbutyl)phenyl]-2-methylbutan-2-ol (CID 155235882) is 4-[2,5-bis(3-aminophenyl)-4-(3-hydroxy-3-methylbutyl)phenyl]-2-methylbutan-2-ol.
What is the SMILES notation for 4-[2,5-bis(3-aminophenyl)-4-(3-hydroxy-3-methylbutyl)phenyl]-2-methylbutan-2-ol?
The canonical SMILES for 4-[2,5-bis(3-aminophenyl)-4-(3-hydroxy-3-methylbutyl)phenyl]-2-methylbutan-2-ol is CC(C)(O)CCc1cc(-c2cccc(N)c2)c(CCC(C)(C)O)cc1-c1cccc(N)c1.
What is the InChIKey of 4-[2,5-bis(3-aminophenyl)-4-(3-hydroxy-3-methylbutyl)phenyl]-2-methylbutan-2-ol?
The InChIKey is PJIMIGMOLPJJFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N2O2/c1-27(2,31)13-11-21-17-26(20-8-6-10-24(30)16-20)22(12-14-28(3,4)32)18-25(21)19-7-5-9-23(29)15-19/h5-10,15-18,31-32H,11-14,29-30H2,1-4H3.
What are the key properties of 4-[2,5-bis(3-aminophenyl)-4-(3-hydroxy-3-methylbutyl)phenyl]-2-methylbutan-2-ol?
4-[2,5-bis(3-aminophenyl)-4-(3-hydroxy-3-methylbutyl)phenyl]-2-methylbutan-2-ol has a molecular weight of 432.61 g/mol, XLogP of 5.59, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,5-bis(3-aminophenyl)-4-(3-hydroxy-3-methylbutyl)phenyl]-2-methylbutan-2-ol is sourced from PubChem (CID 155235882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).