N-tert-butyl-N-[2-[tert-butyl(dimethyl)silyl]oxy-1-phenylethoxy]-1-diethoxyphosphoryl-2,2-dimethylpropan-1-amine

C27H52NO5PSi — CID 102236370

About N-tert-butyl-N-[2-[tert-butyl(dimethyl)silyl]oxy-1-phenylethoxy]-1-diethoxyphosphoryl-2,2-dimethylpropan-1-amine

N-tert-butyl-N-[2-[tert-butyl(dimethyl)silyl]oxy-1-phenylethoxy]-1-diethoxyphosphoryl-2,2-dimethylpropan-1-amine (PubChem CID 102236370) has the molecular formula C27H52NO5PSi and a molecular weight of 529.78 g/mol. Its IUPAC name is N-tert-butyl-N-[2-[tert-butyl(dimethyl)silyl]oxy-1-phenylethoxy]-1-diethoxyphosphoryl-2,2-dimethylpropan-1-amine.

Molecular Properties

• Compound Name: N-tert-butyl-N-[2-[tert-butyl(dimethyl)silyl]oxy-1-phenylethoxy]-1-diethoxyphosphoryl-2,2-dimethylpropan-1-amine
• PubChem CID: 102236370
• Molecular Formula: C27H52NO5PSi
• Molecular Weight: 529.78 g/mol
• Exact Mass: 529.34
• IUPAC Name: N-tert-butyl-N-[2-[tert-butyl(dimethyl)silyl]oxy-1-phenylethoxy]-1-diethoxyphosphoryl-2,2-dimethylpropan-1-amine
• SMILES: CCOP(=O)(OCC)C(N(OC(CO[Si](C)(C)C(C)(C)C)c1ccccc1)C(C)(C)C)C(C)(C)C
• InChI: InChI=1S/C27H52NO5PSi/c1-14-30-34(29,31-15-2)24(25(3,4)5)28(26(6,7)8)33-23(22-19-17-16-18-20-22)21-32-35(12,13)27(9,10)11/h16-20,23-24H,14-15,21H2,1-13H3
• InChIKey: UGHDJASHTXSTAT-UHFFFAOYSA-N
• XLogP: 8.42
• TPSA: 57.23 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.78
LogP ≤ 5	8.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-N-[2-[tert-butyl(dimethyl)silyl]oxy-1-phenylethoxy]-1-diethoxyphosphoryl-2,2-dimethylpropan-1-amine?

The IUPAC name of N-tert-butyl-N-[2-[tert-butyl(dimethyl)silyl]oxy-1-phenylethoxy]-1-diethoxyphosphoryl-2,2-dimethylpropan-1-amine (CID 102236370) is N-tert-butyl-N-[2-[tert-butyl(dimethyl)silyl]oxy-1-phenylethoxy]-1-diethoxyphosphoryl-2,2-dimethylpropan-1-amine.

What is the SMILES notation for N-tert-butyl-N-[2-[tert-butyl(dimethyl)silyl]oxy-1-phenylethoxy]-1-diethoxyphosphoryl-2,2-dimethylpropan-1-amine?

The canonical SMILES for N-tert-butyl-N-[2-[tert-butyl(dimethyl)silyl]oxy-1-phenylethoxy]-1-diethoxyphosphoryl-2,2-dimethylpropan-1-amine is CCOP(=O)(OCC)C(N(OC(CO[Si](C)(C)C(C)(C)C)c1ccccc1)C(C)(C)C)C(C)(C)C.

What is the InChIKey of N-tert-butyl-N-[2-[tert-butyl(dimethyl)silyl]oxy-1-phenylethoxy]-1-diethoxyphosphoryl-2,2-dimethylpropan-1-amine?

The InChIKey is UGHDJASHTXSTAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H52NO5PSi/c1-14-30-34(29,31-15-2)24(25(3,4)5)28(26(6,7)8)33-23(22-19-17-16-18-20-22)21-32-35(12,13)27(9,10)11/h16-20,23-24H,14-15,21H2,1-13H3.

What are the key properties of N-tert-butyl-N-[2-[tert-butyl(dimethyl)silyl]oxy-1-phenylethoxy]-1-diethoxyphosphoryl-2,2-dimethylpropan-1-amine?

N-tert-butyl-N-[2-[tert-butyl(dimethyl)silyl]oxy-1-phenylethoxy]-1-diethoxyphosphoryl-2,2-dimethylpropan-1-amine has a molecular weight of 529.78 g/mol, XLogP of 8.42, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-tert-butyl-N-[2-[tert-butyl(dimethyl)silyl]oxy-1-phenylethoxy]-1-diethoxyphosphoryl-2,2-dimethylpropan-1-amine is sourced from PubChem (CID 102236370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).