2-[[benzyl-[(1R,2S)-2-hydroxy-1,2-diphenylethyl]amino]methyl]-4,6-ditert-butylphenol

C36H43NO2 — CID 27600404

IUPAC2-[[benzyl-[(1R,2S)-2-hydroxy-1,2-diphenylethyl]amino]methyl]-4,6-ditert-butylphenol
SMILESCC(C)(C)c1cc(CN(Cc2ccccc2)[C@H](c2ccccc2)[C@@H](O)c2ccccc2)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C36H43NO2/c1-35(2,3)30-22-29(33(38)31(23-30)36(4,5)6)25-37(24-26-16-10-7-11-17-26)32(27-18-12-8-13-19-27)34(39)28-20-14-9-15-21-28/h7-23,32,34,38-39H,24-25H2,1-6H3/t32-,34+/m1/s1
InChIKeyFRMFSZJHVBUNHA-CWTKIQHKSA-N
MW521.75 g/mol
LogP8.46
Rot. Bonds8

About 2-[[benzyl-[(1R,2S)-2-hydroxy-1,2-diphenylethyl]amino]methyl]-4,6-ditert-butylphenol

2-[[benzyl-[(1R,2S)-2-hydroxy-1,2-diphenylethyl]amino]methyl]-4,6-ditert-butylphenol (PubChem CID 27600404) has the molecular formula C36H43NO2 and a molecular weight of 521.75 g/mol. Its IUPAC name is 2-[[benzyl-[(1R,2S)-2-hydroxy-1,2-diphenylethyl]amino]methyl]-4,6-ditert-butylphenol.

Molecular Properties

Compound Name2-[[benzyl-[(1R,2S)-2-hydroxy-1,2-diphenylethyl]amino]methyl]-4,6-ditert-butylphenol
PubChem CID27600404
Molecular FormulaC36H43NO2
Molecular Weight521.75 g/mol
Exact Mass521.33
IUPAC Name2-[[benzyl-[(1R,2S)-2-hydroxy-1,2-diphenylethyl]amino]methyl]-4,6-ditert-butylphenol
SMILESCC(C)(C)c1cc(CN(Cc2ccccc2)[C@H](c2ccccc2)[C@@H](O)c2ccccc2)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C36H43NO2/c1-35(2,3)30-22-29(33(38)31(23-30)36(4,5)6)25-37(24-26-16-10-7-11-17-26)32(27-18-12-8-13-19-27)34(39)28-20-14-9-15-21-28/h7-23,32,34,38-39H,24-25H2,1-6H3/t32-,34+/m1/s1
InChIKeyFRMFSZJHVBUNHA-CWTKIQHKSA-N
XLogP8.46
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.75
LogP ≤ 58.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[[benzyl-[(1R,2S)-2-hydroxy-1,2-diphenylethyl]amino]methyl]-4,6-ditert-butylphenol 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 2-[[benzyl-[(1R,2S)-2-hydroxy-1,2-diphenylethyl]amino]methyl]-4,6-ditert-butylphenol?
The IUPAC name of 2-[[benzyl-[(1R,2S)-2-hydroxy-1,2-diphenylethyl]amino]methyl]-4,6-ditert-butylphenol (CID 27600404) is 2-[[benzyl-[(1R,2S)-2-hydroxy-1,2-diphenylethyl]amino]methyl]-4,6-ditert-butylphenol.
What is the SMILES notation for 2-[[benzyl-[(1R,2S)-2-hydroxy-1,2-diphenylethyl]amino]methyl]-4,6-ditert-butylphenol?
The canonical SMILES for 2-[[benzyl-[(1R,2S)-2-hydroxy-1,2-diphenylethyl]amino]methyl]-4,6-ditert-butylphenol is CC(C)(C)c1cc(CN(Cc2ccccc2)[C@H](c2ccccc2)[C@@H](O)c2ccccc2)c(O)c(C(C)(C)C)c1.
What is the InChIKey of 2-[[benzyl-[(1R,2S)-2-hydroxy-1,2-diphenylethyl]amino]methyl]-4,6-ditert-butylphenol?
The InChIKey is FRMFSZJHVBUNHA-CWTKIQHKSA-N. The full InChI is InChI=1S/C36H43NO2/c1-35(2,3)30-22-29(33(38)31(23-30)36(4,5)6)25-37(24-26-16-10-7-11-17-26)32(27-18-12-8-13-19-27)34(39)28-20-14-9-15-21-28/h7-23,32,34,38-39H,24-25H2,1-6H3/t32-,34+/m1/s1.
What are the key properties of 2-[[benzyl-[(1R,2S)-2-hydroxy-1,2-diphenylethyl]amino]methyl]-4,6-ditert-butylphenol?
2-[[benzyl-[(1R,2S)-2-hydroxy-1,2-diphenylethyl]amino]methyl]-4,6-ditert-butylphenol has a molecular weight of 521.75 g/mol, XLogP of 8.46, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[benzyl-[(1R,2S)-2-hydroxy-1,2-diphenylethyl]amino]methyl]-4,6-ditert-butylphenol is sourced from PubChem (CID 27600404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).