2-[[[(1R,2R)-2-[(2-hydroxy-5-phenylphenyl)methylamino]-1,2-diphenylethyl]amino]methyl]-4-phenylphenol

C40H36N2O2 — CID 102469425

IUPAC2-[[[(1R,2R)-2-[(2-hydroxy-5-phenylphenyl)methylamino]-1,2-diphenylethyl]amino]methyl]-4-phenylphenol
SMILESOc1ccc(-c2ccccc2)cc1CN[C@H](c1ccccc1)[C@H](NCc1cc(-c2ccccc2)ccc1O)c1ccccc1
InChIInChI=1S/C40H36N2O2/c43-37-23-21-33(29-13-5-1-6-14-29)25-35(37)27-41-39(31-17-9-3-10-18-31)40(32-19-11-4-12-20-32)42-28-36-26-34(22-24-38(36)44)30-15-7-2-8-16-30/h1-26,39-44H,27-28H2/t39-,40-/m1/s1
InChIKeyWGHVJCXAVDCGCO-XRSDMRJBSA-N
MW576.74 g/mol
LogP8.79
Rot. Bonds11

About 2-[[[(1R,2R)-2-[(2-hydroxy-5-phenylphenyl)methylamino]-1,2-diphenylethyl]amino]methyl]-4-phenylphenol

2-[[[(1R,2R)-2-[(2-hydroxy-5-phenylphenyl)methylamino]-1,2-diphenylethyl]amino]methyl]-4-phenylphenol (PubChem CID 102469425) has the molecular formula C40H36N2O2 and a molecular weight of 576.74 g/mol. Its IUPAC name is 2-[[[(1R,2R)-2-[(2-hydroxy-5-phenylphenyl)methylamino]-1,2-diphenylethyl]amino]methyl]-4-phenylphenol.

Molecular Properties

Compound Name2-[[[(1R,2R)-2-[(2-hydroxy-5-phenylphenyl)methylamino]-1,2-diphenylethyl]amino]methyl]-4-phenylphenol
PubChem CID102469425
Molecular FormulaC40H36N2O2
Molecular Weight576.74 g/mol
Exact Mass576.28
IUPAC Name2-[[[(1R,2R)-2-[(2-hydroxy-5-phenylphenyl)methylamino]-1,2-diphenylethyl]amino]methyl]-4-phenylphenol
SMILESOc1ccc(-c2ccccc2)cc1CN[C@H](c1ccccc1)[C@H](NCc1cc(-c2ccccc2)ccc1O)c1ccccc1
InChIInChI=1S/C40H36N2O2/c43-37-23-21-33(29-13-5-1-6-14-29)25-35(37)27-41-39(31-17-9-3-10-18-31)40(32-19-11-4-12-20-32)42-28-36-26-34(22-24-38(36)44)30-15-7-2-8-16-30/h1-26,39-44H,27-28H2/t39-,40-/m1/s1
InChIKeyWGHVJCXAVDCGCO-XRSDMRJBSA-N
XLogP8.79
TPSA64.52 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.74
LogP ≤ 58.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[[(1R,2R)-2-[(2-hydroxy-5-phenylphenyl)methylamino]-1,2-diphenylethyl]amino]methyl]-4-phenylphenol?
The IUPAC name of 2-[[[(1R,2R)-2-[(2-hydroxy-5-phenylphenyl)methylamino]-1,2-diphenylethyl]amino]methyl]-4-phenylphenol (CID 102469425) is 2-[[[(1R,2R)-2-[(2-hydroxy-5-phenylphenyl)methylamino]-1,2-diphenylethyl]amino]methyl]-4-phenylphenol.
What is the SMILES notation for 2-[[[(1R,2R)-2-[(2-hydroxy-5-phenylphenyl)methylamino]-1,2-diphenylethyl]amino]methyl]-4-phenylphenol?
The canonical SMILES for 2-[[[(1R,2R)-2-[(2-hydroxy-5-phenylphenyl)methylamino]-1,2-diphenylethyl]amino]methyl]-4-phenylphenol is Oc1ccc(-c2ccccc2)cc1CN[C@H](c1ccccc1)[C@H](NCc1cc(-c2ccccc2)ccc1O)c1ccccc1.
What is the InChIKey of 2-[[[(1R,2R)-2-[(2-hydroxy-5-phenylphenyl)methylamino]-1,2-diphenylethyl]amino]methyl]-4-phenylphenol?
The InChIKey is WGHVJCXAVDCGCO-XRSDMRJBSA-N. The full InChI is InChI=1S/C40H36N2O2/c43-37-23-21-33(29-13-5-1-6-14-29)25-35(37)27-41-39(31-17-9-3-10-18-31)40(32-19-11-4-12-20-32)42-28-36-26-34(22-24-38(36)44)30-15-7-2-8-16-30/h1-26,39-44H,27-28H2/t39-,40-/m1/s1.
What are the key properties of 2-[[[(1R,2R)-2-[(2-hydroxy-5-phenylphenyl)methylamino]-1,2-diphenylethyl]amino]methyl]-4-phenylphenol?
2-[[[(1R,2R)-2-[(2-hydroxy-5-phenylphenyl)methylamino]-1,2-diphenylethyl]amino]methyl]-4-phenylphenol has a molecular weight of 576.74 g/mol, XLogP of 8.79, 11 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[(1R,2R)-2-[(2-hydroxy-5-phenylphenyl)methylamino]-1,2-diphenylethyl]amino]methyl]-4-phenylphenol is sourced from PubChem (CID 102469425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).