2-[3-[5-tert-butyl-2-(methoxymethoxy)-3-methylphenyl]hexan-3-ylphosphanyl]-3-methyl-N,N-di(propan-2-yl)aniline

C32H52NO2P — CID 89356666

IUPAC2-[3-[5-tert-butyl-2-(methoxymethoxy)-3-methylphenyl]hexan-3-ylphosphanyl]-3-methyl-N,N-di(propan-2-yl)aniline
SMILESCCCC(CC)(Pc1c(C)cccc1N(C(C)C)C(C)C)c1cc(C(C)(C)C)cc(C)c1OCOC
InChIInChI=1S/C32H52NO2P/c1-13-18-32(14-2,27-20-26(31(9,10)11)19-25(8)29(27)35-21-34-12)36-30-24(7)16-15-17-28(30)33(22(3)4)23(5)6/h15-17,19-20,22-23,36H,13-14,18,21H2,1-12H3
InChIKeyUNMFACPGTSLZDM-UHFFFAOYSA-N
MW513.75 g/mol
LogP8.62
Rot. Bonds12

About 2-[3-[5-tert-butyl-2-(methoxymethoxy)-3-methylphenyl]hexan-3-ylphosphanyl]-3-methyl-N,N-di(propan-2-yl)aniline

2-[3-[5-tert-butyl-2-(methoxymethoxy)-3-methylphenyl]hexan-3-ylphosphanyl]-3-methyl-N,N-di(propan-2-yl)aniline (PubChem CID 89356666) has the molecular formula C32H52NO2P and a molecular weight of 513.75 g/mol. Its IUPAC name is 2-[3-[5-tert-butyl-2-(methoxymethoxy)-3-methylphenyl]hexan-3-ylphosphanyl]-3-methyl-N,N-di(propan-2-yl)aniline.

Molecular Properties

Compound Name2-[3-[5-tert-butyl-2-(methoxymethoxy)-3-methylphenyl]hexan-3-ylphosphanyl]-3-methyl-N,N-di(propan-2-yl)aniline
PubChem CID89356666
Molecular FormulaC32H52NO2P
Molecular Weight513.75 g/mol
Exact Mass513.37
IUPAC Name2-[3-[5-tert-butyl-2-(methoxymethoxy)-3-methylphenyl]hexan-3-ylphosphanyl]-3-methyl-N,N-di(propan-2-yl)aniline
SMILESCCCC(CC)(Pc1c(C)cccc1N(C(C)C)C(C)C)c1cc(C(C)(C)C)cc(C)c1OCOC
InChIInChI=1S/C32H52NO2P/c1-13-18-32(14-2,27-20-26(31(9,10)11)19-25(8)29(27)35-21-34-12)36-30-24(7)16-15-17-28(30)33(22(3)4)23(5)6/h15-17,19-20,22-23,36H,13-14,18,21H2,1-12H3
InChIKeyUNMFACPGTSLZDM-UHFFFAOYSA-N
XLogP8.62
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.75
LogP ≤ 58.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[5-tert-butyl-2-(methoxymethoxy)-3-methylphenyl]hexan-3-ylphosphanyl]-3-methyl-N,N-di(propan-2-yl)aniline?
The IUPAC name of 2-[3-[5-tert-butyl-2-(methoxymethoxy)-3-methylphenyl]hexan-3-ylphosphanyl]-3-methyl-N,N-di(propan-2-yl)aniline (CID 89356666) is 2-[3-[5-tert-butyl-2-(methoxymethoxy)-3-methylphenyl]hexan-3-ylphosphanyl]-3-methyl-N,N-di(propan-2-yl)aniline.
What is the SMILES notation for 2-[3-[5-tert-butyl-2-(methoxymethoxy)-3-methylphenyl]hexan-3-ylphosphanyl]-3-methyl-N,N-di(propan-2-yl)aniline?
The canonical SMILES for 2-[3-[5-tert-butyl-2-(methoxymethoxy)-3-methylphenyl]hexan-3-ylphosphanyl]-3-methyl-N,N-di(propan-2-yl)aniline is CCCC(CC)(Pc1c(C)cccc1N(C(C)C)C(C)C)c1cc(C(C)(C)C)cc(C)c1OCOC.
What is the InChIKey of 2-[3-[5-tert-butyl-2-(methoxymethoxy)-3-methylphenyl]hexan-3-ylphosphanyl]-3-methyl-N,N-di(propan-2-yl)aniline?
The InChIKey is UNMFACPGTSLZDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H52NO2P/c1-13-18-32(14-2,27-20-26(31(9,10)11)19-25(8)29(27)35-21-34-12)36-30-24(7)16-15-17-28(30)33(22(3)4)23(5)6/h15-17,19-20,22-23,36H,13-14,18,21H2,1-12H3.
What are the key properties of 2-[3-[5-tert-butyl-2-(methoxymethoxy)-3-methylphenyl]hexan-3-ylphosphanyl]-3-methyl-N,N-di(propan-2-yl)aniline?
2-[3-[5-tert-butyl-2-(methoxymethoxy)-3-methylphenyl]hexan-3-ylphosphanyl]-3-methyl-N,N-di(propan-2-yl)aniline has a molecular weight of 513.75 g/mol, XLogP of 8.62, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[5-tert-butyl-2-(methoxymethoxy)-3-methylphenyl]hexan-3-ylphosphanyl]-3-methyl-N,N-di(propan-2-yl)aniline is sourced from PubChem (CID 89356666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).