(1R,2S)-2-(dibenzylamino)-1-(2-diphenylphosphanylphenyl)-3-phenylpropan-1-ol

C41H38NOP — CID 24882935

IUPAC(1R,2S)-2-(dibenzylamino)-1-(2-diphenylphosphanylphenyl)-3-phenylpropan-1-ol
SMILESO[C@H](c1ccccc1P(c1ccccc1)c1ccccc1)[C@H](Cc1ccccc1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C41H38NOP/c43-41(38-28-16-17-29-40(38)44(36-24-12-4-13-25-36)37-26-14-5-15-27-37)39(30-33-18-6-1-7-19-33)42(31-34-20-8-2-9-21-34)32-35-22-10-3-11-23-35/h1-29,39,41,43H,30-32H2/t39-,41+/m0/s1
InChIKeyOZKLZZBNAQUVIN-VAASOWBASA-N
MW591.74 g/mol
LogP7.79
Rot. Bonds12

About (1R,2S)-2-(dibenzylamino)-1-(2-diphenylphosphanylphenyl)-3-phenylpropan-1-ol

(1R,2S)-2-(dibenzylamino)-1-(2-diphenylphosphanylphenyl)-3-phenylpropan-1-ol (PubChem CID 24882935) has the molecular formula C41H38NOP and a molecular weight of 591.74 g/mol. Its IUPAC name is (1R,2S)-2-(dibenzylamino)-1-(2-diphenylphosphanylphenyl)-3-phenylpropan-1-ol.

Molecular Properties

Compound Name(1R,2S)-2-(dibenzylamino)-1-(2-diphenylphosphanylphenyl)-3-phenylpropan-1-ol
PubChem CID24882935
Molecular FormulaC41H38NOP
Molecular Weight591.74 g/mol
Exact Mass591.27
IUPAC Name(1R,2S)-2-(dibenzylamino)-1-(2-diphenylphosphanylphenyl)-3-phenylpropan-1-ol
SMILESO[C@H](c1ccccc1P(c1ccccc1)c1ccccc1)[C@H](Cc1ccccc1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C41H38NOP/c43-41(38-28-16-17-29-40(38)44(36-24-12-4-13-25-36)37-26-14-5-15-27-37)39(30-33-18-6-1-7-19-33)42(31-34-20-8-2-9-21-34)32-35-22-10-3-11-23-35/h1-29,39,41,43H,30-32H2/t39-,41+/m0/s1
InChIKeyOZKLZZBNAQUVIN-VAASOWBASA-N
XLogP7.79
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.74
LogP ≤ 57.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,2S)-2-(dibenzylamino)-1-(2-diphenylphosphanylphenyl)-3-phenylpropan-1-ol?
The IUPAC name of (1R,2S)-2-(dibenzylamino)-1-(2-diphenylphosphanylphenyl)-3-phenylpropan-1-ol (CID 24882935) is (1R,2S)-2-(dibenzylamino)-1-(2-diphenylphosphanylphenyl)-3-phenylpropan-1-ol.
What is the SMILES notation for (1R,2S)-2-(dibenzylamino)-1-(2-diphenylphosphanylphenyl)-3-phenylpropan-1-ol?
The canonical SMILES for (1R,2S)-2-(dibenzylamino)-1-(2-diphenylphosphanylphenyl)-3-phenylpropan-1-ol is O[C@H](c1ccccc1P(c1ccccc1)c1ccccc1)[C@H](Cc1ccccc1)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of (1R,2S)-2-(dibenzylamino)-1-(2-diphenylphosphanylphenyl)-3-phenylpropan-1-ol?
The InChIKey is OZKLZZBNAQUVIN-VAASOWBASA-N. The full InChI is InChI=1S/C41H38NOP/c43-41(38-28-16-17-29-40(38)44(36-24-12-4-13-25-36)37-26-14-5-15-27-37)39(30-33-18-6-1-7-19-33)42(31-34-20-8-2-9-21-34)32-35-22-10-3-11-23-35/h1-29,39,41,43H,30-32H2/t39-,41+/m0/s1.
What are the key properties of (1R,2S)-2-(dibenzylamino)-1-(2-diphenylphosphanylphenyl)-3-phenylpropan-1-ol?
(1R,2S)-2-(dibenzylamino)-1-(2-diphenylphosphanylphenyl)-3-phenylpropan-1-ol has a molecular weight of 591.74 g/mol, XLogP of 7.79, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-2-(dibenzylamino)-1-(2-diphenylphosphanylphenyl)-3-phenylpropan-1-ol is sourced from PubChem (CID 24882935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).