N-[bis(propan-2-yloxy)phosphoryl]-2-methoxyaniline

• ChemBase ID: 85192
• Molecular Formular: C13H22NO4P
• Molecular Mass: 287.291841
• Monoisotopic Mass: 287.12864482
• SMILES: P(=O)(Nc1c(cccc1)OC)(OC(C)C)OC(C)C
• Canonical SMILES: COc1ccccc1NP(=O)(OC(C)C)OC(C)C
• InChI: InChI=1S/C13H22NO4P/c1-10(2)17-19(15,18-11(3)4)14-12-8-6-7-9-13(12)16-5/h6-11H,1-5H3,(H,14,15)
• InChIKey: UZNRJLQYQFCHTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[bis(propan-2-yloxy)phosphoryl]-2-methoxyaniline
• IUPAC Traditional name: N-(diisopropoxyphosphoryl)-2-methoxyaniline
• Synonyms: diisopropyl (2-methoxyanilino)phosphonate

Database IDs

• MDL Number: MFCD00430115
• PubChem SID: 162072308
• PubChem CID: 608893

CALCULATED PROPERTIES

• Acid pKa: 11.502264
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.431669
• LogD (pH = 7.4): 2.4316404
• Log P: 2.431671
• Molar Refractivity: 74.6242 cm^3
• Polarizability: 29.712624 Å^3
• Polar Surface Area: 56.79 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true