1-diphenylphosphoryl-2-methyl-1-(N-methylanilino)butan-2-ol

C24H28NO2P — CID 12595870

IUPAC1-diphenylphosphoryl-2-methyl-1-(N-methylanilino)butan-2-ol
SMILESCCC(C)(O)C(N(C)c1ccccc1)P(=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C24H28NO2P/c1-4-24(2,26)23(25(3)20-14-8-5-9-15-20)28(27,21-16-10-6-11-17-21)22-18-12-7-13-19-22/h5-19,23,26H,4H2,1-3H3
InChIKeyJHNFKTKEVLRHPH-UHFFFAOYSA-N
MW393.47 g/mol
LogP4.62
Rot. Bonds7

About 1-diphenylphosphoryl-2-methyl-1-(N-methylanilino)butan-2-ol

1-diphenylphosphoryl-2-methyl-1-(N-methylanilino)butan-2-ol (PubChem CID 12595870) has the molecular formula C24H28NO2P and a molecular weight of 393.47 g/mol. Its IUPAC name is 1-diphenylphosphoryl-2-methyl-1-(N-methylanilino)butan-2-ol.

Molecular Properties

Compound Name1-diphenylphosphoryl-2-methyl-1-(N-methylanilino)butan-2-ol
PubChem CID12595870
Molecular FormulaC24H28NO2P
Molecular Weight393.47 g/mol
Exact Mass393.19
IUPAC Name1-diphenylphosphoryl-2-methyl-1-(N-methylanilino)butan-2-ol
SMILESCCC(C)(O)C(N(C)c1ccccc1)P(=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C24H28NO2P/c1-4-24(2,26)23(25(3)20-14-8-5-9-15-20)28(27,21-16-10-6-11-17-21)22-18-12-7-13-19-22/h5-19,23,26H,4H2,1-3H3
InChIKeyJHNFKTKEVLRHPH-UHFFFAOYSA-N
XLogP4.62
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.47
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-diphenylphosphoryl-2-methyl-1-(N-methylanilino)butan-2-ol?
The IUPAC name of 1-diphenylphosphoryl-2-methyl-1-(N-methylanilino)butan-2-ol (CID 12595870) is 1-diphenylphosphoryl-2-methyl-1-(N-methylanilino)butan-2-ol.
What is the SMILES notation for 1-diphenylphosphoryl-2-methyl-1-(N-methylanilino)butan-2-ol?
The canonical SMILES for 1-diphenylphosphoryl-2-methyl-1-(N-methylanilino)butan-2-ol is CCC(C)(O)C(N(C)c1ccccc1)P(=O)(c1ccccc1)c1ccccc1.
What is the InChIKey of 1-diphenylphosphoryl-2-methyl-1-(N-methylanilino)butan-2-ol?
The InChIKey is JHNFKTKEVLRHPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28NO2P/c1-4-24(2,26)23(25(3)20-14-8-5-9-15-20)28(27,21-16-10-6-11-17-21)22-18-12-7-13-19-22/h5-19,23,26H,4H2,1-3H3.
What are the key properties of 1-diphenylphosphoryl-2-methyl-1-(N-methylanilino)butan-2-ol?
1-diphenylphosphoryl-2-methyl-1-(N-methylanilino)butan-2-ol has a molecular weight of 393.47 g/mol, XLogP of 4.62, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-diphenylphosphoryl-2-methyl-1-(N-methylanilino)butan-2-ol is sourced from PubChem (CID 12595870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).