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

C37H38NOP — CID 24882934

IUPAC(1R,2S)-2-(dibenzylamino)-1-(2-diphenylphosphanylphenyl)-3-methylbutan-1-ol
SMILESCC(C)[C@@H]([C@H](O)c1ccccc1P(c1ccccc1)c1ccccc1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C37H38NOP/c1-29(2)36(38(27-30-17-7-3-8-18-30)28-31-19-9-4-10-20-31)37(39)34-25-15-16-26-35(34)40(32-21-11-5-12-22-32)33-23-13-6-14-24-33/h3-26,29,36-37,39H,27-28H2,1-2H3/t36-,37+/m0/s1
InChIKeyGBCSQHSGTIJQJZ-PQQNNWGCSA-N
MW543.69 g/mol
LogP7.21
Rot. Bonds11

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

(1R,2S)-2-(dibenzylamino)-1-(2-diphenylphosphanylphenyl)-3-methylbutan-1-ol (PubChem CID 24882934) has the molecular formula C37H38NOP and a molecular weight of 543.69 g/mol. Its IUPAC name is (1R,2S)-2-(dibenzylamino)-1-(2-diphenylphosphanylphenyl)-3-methylbutan-1-ol.

Molecular Properties

Compound Name(1R,2S)-2-(dibenzylamino)-1-(2-diphenylphosphanylphenyl)-3-methylbutan-1-ol
PubChem CID24882934
Molecular FormulaC37H38NOP
Molecular Weight543.69 g/mol
Exact Mass543.27
IUPAC Name(1R,2S)-2-(dibenzylamino)-1-(2-diphenylphosphanylphenyl)-3-methylbutan-1-ol
SMILESCC(C)[C@@H]([C@H](O)c1ccccc1P(c1ccccc1)c1ccccc1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C37H38NOP/c1-29(2)36(38(27-30-17-7-3-8-18-30)28-31-19-9-4-10-20-31)37(39)34-25-15-16-26-35(34)40(32-21-11-5-12-22-32)33-23-13-6-14-24-33/h3-26,29,36-37,39H,27-28H2,1-2H3/t36-,37+/m0/s1
InChIKeyGBCSQHSGTIJQJZ-PQQNNWGCSA-N
XLogP7.21
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.69
LogP ≤ 57.21
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-methylbutan-1-ol?
The IUPAC name of (1R,2S)-2-(dibenzylamino)-1-(2-diphenylphosphanylphenyl)-3-methylbutan-1-ol (CID 24882934) is (1R,2S)-2-(dibenzylamino)-1-(2-diphenylphosphanylphenyl)-3-methylbutan-1-ol.
What is the SMILES notation for (1R,2S)-2-(dibenzylamino)-1-(2-diphenylphosphanylphenyl)-3-methylbutan-1-ol?
The canonical SMILES for (1R,2S)-2-(dibenzylamino)-1-(2-diphenylphosphanylphenyl)-3-methylbutan-1-ol is CC(C)[C@@H]([C@H](O)c1ccccc1P(c1ccccc1)c1ccccc1)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of (1R,2S)-2-(dibenzylamino)-1-(2-diphenylphosphanylphenyl)-3-methylbutan-1-ol?
The InChIKey is GBCSQHSGTIJQJZ-PQQNNWGCSA-N. The full InChI is InChI=1S/C37H38NOP/c1-29(2)36(38(27-30-17-7-3-8-18-30)28-31-19-9-4-10-20-31)37(39)34-25-15-16-26-35(34)40(32-21-11-5-12-22-32)33-23-13-6-14-24-33/h3-26,29,36-37,39H,27-28H2,1-2H3/t36-,37+/m0/s1.
What are the key properties of (1R,2S)-2-(dibenzylamino)-1-(2-diphenylphosphanylphenyl)-3-methylbutan-1-ol?
(1R,2S)-2-(dibenzylamino)-1-(2-diphenylphosphanylphenyl)-3-methylbutan-1-ol has a molecular weight of 543.69 g/mol, XLogP of 7.21, 11 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-methylbutan-1-ol is sourced from PubChem (CID 24882934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).