N-tert-butyl-1-[ethoxy(prop-1-en-2-yloxy)phosphoryl]-N,2,2-trimethylpropan-1-amine;1-propan-2-yloxypropan-2-ylbenzene

C27H50NO4P — CID 142029020

About N-tert-butyl-1-[ethoxy(prop-1-en-2-yloxy)phosphoryl]-N,2,2-trimethylpropan-1-amine;1-propan-2-yloxypropan-2-ylbenzene

N-tert-butyl-1-[ethoxy(prop-1-en-2-yloxy)phosphoryl]-N,2,2-trimethylpropan-1-amine;1-propan-2-yloxypropan-2-ylbenzene (PubChem CID 142029020) has the molecular formula C27H50NO4P and a molecular weight of 483.67 g/mol. Its IUPAC name is N-tert-butyl-1-[ethoxy(prop-1-en-2-yloxy)phosphoryl]-N,2,2-trimethylpropan-1-amine;1-propan-2-yloxypropan-2-ylbenzene.

Molecular Properties

• Compound Name: N-tert-butyl-1-[ethoxy(prop-1-en-2-yloxy)phosphoryl]-N,2,2-trimethylpropan-1-amine;1-propan-2-yloxypropan-2-ylbenzene
• PubChem CID: 142029020
• Molecular Formula: C27H50NO4P
• Molecular Weight: 483.67 g/mol
• Exact Mass: 483.35
• IUPAC Name: N-tert-butyl-1-[ethoxy(prop-1-en-2-yloxy)phosphoryl]-N,2,2-trimethylpropan-1-amine;1-propan-2-yloxypropan-2-ylbenzene
• SMILES: C=C(C)OP(=O)(OCC)C(N(C)C(C)(C)C)C(C)(C)C.CC(C)OCC(C)c1ccccc1
• InChI: InChI=1S/C15H32NO3P.C12H18O/c1-11-18-20(17,19-12(2)3)13(14(4,5)6)16(10)15(7,8)9;1-10(2)13-9-11(3)12-7-5-4-6-8-12/h13H,2,11H2,1,3-10H3;4-8,10-11H,9H2,1-3H3
• InChIKey: WVZDCALNMPJSOR-UHFFFAOYSA-N
• XLogP: 8.08
• TPSA: 48.00 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.67
LogP ≤ 5	8.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-1-[ethoxy(prop-1-en-2-yloxy)phosphoryl]-N,2,2-trimethylpropan-1-amine;1-propan-2-yloxypropan-2-ylbenzene?

The IUPAC name of N-tert-butyl-1-[ethoxy(prop-1-en-2-yloxy)phosphoryl]-N,2,2-trimethylpropan-1-amine;1-propan-2-yloxypropan-2-ylbenzene (CID 142029020) is N-tert-butyl-1-[ethoxy(prop-1-en-2-yloxy)phosphoryl]-N,2,2-trimethylpropan-1-amine;1-propan-2-yloxypropan-2-ylbenzene.

What is the SMILES notation for N-tert-butyl-1-[ethoxy(prop-1-en-2-yloxy)phosphoryl]-N,2,2-trimethylpropan-1-amine;1-propan-2-yloxypropan-2-ylbenzene?

The canonical SMILES for N-tert-butyl-1-[ethoxy(prop-1-en-2-yloxy)phosphoryl]-N,2,2-trimethylpropan-1-amine;1-propan-2-yloxypropan-2-ylbenzene is C=C(C)OP(=O)(OCC)C(N(C)C(C)(C)C)C(C)(C)C.CC(C)OCC(C)c1ccccc1.

What is the InChIKey of N-tert-butyl-1-[ethoxy(prop-1-en-2-yloxy)phosphoryl]-N,2,2-trimethylpropan-1-amine;1-propan-2-yloxypropan-2-ylbenzene?

The InChIKey is WVZDCALNMPJSOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H32NO3P.C12H18O/c1-11-18-20(17,19-12(2)3)13(14(4,5)6)16(10)15(7,8)9;1-10(2)13-9-11(3)12-7-5-4-6-8-12/h13H,2,11H2,1,3-10H3;4-8,10-11H,9H2,1-3H3.

What are the key properties of N-tert-butyl-1-[ethoxy(prop-1-en-2-yloxy)phosphoryl]-N,2,2-trimethylpropan-1-amine;1-propan-2-yloxypropan-2-ylbenzene?

N-tert-butyl-1-[ethoxy(prop-1-en-2-yloxy)phosphoryl]-N,2,2-trimethylpropan-1-amine;1-propan-2-yloxypropan-2-ylbenzene has a molecular weight of 483.67 g/mol, XLogP of 8.08, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-tert-butyl-1-[ethoxy(prop-1-en-2-yloxy)phosphoryl]-N,2,2-trimethylpropan-1-amine;1-propan-2-yloxypropan-2-ylbenzene is sourced from PubChem (CID 142029020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).