N-[[2-[2-[3-tert-butyl-2-(methoxymethoxy)-5-methylphenyl]butan-2-ylphosphanyl]-3-methylphenyl]methyl]-N-propan-2-ylpropan-2-amine

C31H50NO2P — CID 89214658

About N-[[2-[2-[3-tert-butyl-2-(methoxymethoxy)-5-methylphenyl]butan-2-ylphosphanyl]-3-methylphenyl]methyl]-N-propan-2-ylpropan-2-amine

N-[[2-[2-[3-tert-butyl-2-(methoxymethoxy)-5-methylphenyl]butan-2-ylphosphanyl]-3-methylphenyl]methyl]-N-propan-2-ylpropan-2-amine (PubChem CID 89214658) has the molecular formula C31H50NO2P and a molecular weight of 499.72 g/mol. Its IUPAC name is N-[[2-[2-[3-tert-butyl-2-(methoxymethoxy)-5-methylphenyl]butan-2-ylphosphanyl]-3-methylphenyl]methyl]-N-propan-2-ylpropan-2-amine.

Molecular Properties

• Compound Name: N-[[2-[2-[3-tert-butyl-2-(methoxymethoxy)-5-methylphenyl]butan-2-ylphosphanyl]-3-methylphenyl]methyl]-N-propan-2-ylpropan-2-amine
• PubChem CID: 89214658
• Molecular Formula: C31H50NO2P
• Molecular Weight: 499.72 g/mol
• Exact Mass: 499.36
• IUPAC Name: N-[[2-[2-[3-tert-butyl-2-(methoxymethoxy)-5-methylphenyl]butan-2-ylphosphanyl]-3-methylphenyl]methyl]-N-propan-2-ylpropan-2-amine
• SMILES: CCC(C)(Pc1c(C)cccc1CN(C(C)C)C(C)C)c1cc(C)cc(C(C)(C)C)c1OCOC
• InChI: InChI=1S/C31H50NO2P/c1-13-31(11,27-18-23(6)17-26(30(8,9)10)28(27)34-20-33-12)35-29-24(7)15-14-16-25(29)19-32(21(2)3)22(4)5/h14-18,21-22,35H,13,19-20H2,1-12H3
• InChIKey: MKJMCFQFKNJINC-UHFFFAOYSA-N
• XLogP: 7.83
• TPSA: 21.70 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.72
LogP ≤ 5	7.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[2-[2-[3-tert-butyl-2-(methoxymethoxy)-5-methylphenyl]butan-2-ylphosphanyl]-3-methylphenyl]methyl]-N-propan-2-ylpropan-2-amine?

The IUPAC name of N-[[2-[2-[3-tert-butyl-2-(methoxymethoxy)-5-methylphenyl]butan-2-ylphosphanyl]-3-methylphenyl]methyl]-N-propan-2-ylpropan-2-amine (CID 89214658) is N-[[2-[2-[3-tert-butyl-2-(methoxymethoxy)-5-methylphenyl]butan-2-ylphosphanyl]-3-methylphenyl]methyl]-N-propan-2-ylpropan-2-amine.

What is the SMILES notation for N-[[2-[2-[3-tert-butyl-2-(methoxymethoxy)-5-methylphenyl]butan-2-ylphosphanyl]-3-methylphenyl]methyl]-N-propan-2-ylpropan-2-amine?

The canonical SMILES for N-[[2-[2-[3-tert-butyl-2-(methoxymethoxy)-5-methylphenyl]butan-2-ylphosphanyl]-3-methylphenyl]methyl]-N-propan-2-ylpropan-2-amine is CCC(C)(Pc1c(C)cccc1CN(C(C)C)C(C)C)c1cc(C)cc(C(C)(C)C)c1OCOC.

What is the InChIKey of N-[[2-[2-[3-tert-butyl-2-(methoxymethoxy)-5-methylphenyl]butan-2-ylphosphanyl]-3-methylphenyl]methyl]-N-propan-2-ylpropan-2-amine?

The InChIKey is MKJMCFQFKNJINC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H50NO2P/c1-13-31(11,27-18-23(6)17-26(30(8,9)10)28(27)34-20-33-12)35-29-24(7)15-14-16-25(29)19-32(21(2)3)22(4)5/h14-18,21-22,35H,13,19-20H2,1-12H3.

What are the key properties of N-[[2-[2-[3-tert-butyl-2-(methoxymethoxy)-5-methylphenyl]butan-2-ylphosphanyl]-3-methylphenyl]methyl]-N-propan-2-ylpropan-2-amine?

N-[[2-[2-[3-tert-butyl-2-(methoxymethoxy)-5-methylphenyl]butan-2-ylphosphanyl]-3-methylphenyl]methyl]-N-propan-2-ylpropan-2-amine has a molecular weight of 499.72 g/mol, XLogP of 7.83, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[2-[2-[3-tert-butyl-2-(methoxymethoxy)-5-methylphenyl]butan-2-ylphosphanyl]-3-methylphenyl]methyl]-N-propan-2-ylpropan-2-amine is sourced from PubChem (CID 89214658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).