2-[3-[5-tert-butyl-2-(methoxymethoxy)-3-methylphenyl]octan-3-ylphosphanyl]-N,N-dimethylaniline

C29H46NO2P — CID 89356663

IUPAC2-[3-[5-tert-butyl-2-(methoxymethoxy)-3-methylphenyl]octan-3-ylphosphanyl]-N,N-dimethylaniline
SMILESCCCCCC(CC)(Pc1ccccc1N(C)C)c1cc(C(C)(C)C)cc(C)c1OCOC
InChIInChI=1S/C29H46NO2P/c1-10-12-15-18-29(11-2,33-26-17-14-13-16-25(26)30(7)8)24-20-23(28(4,5)6)19-22(3)27(24)32-21-31-9/h13-14,16-17,19-20,33H,10-12,15,18,21H2,1-9H3
InChIKeyWREPRFXPBPPZPH-UHFFFAOYSA-N
MW471.67 g/mol
LogP7.53
Rot. Bonds12

About 2-[3-[5-tert-butyl-2-(methoxymethoxy)-3-methylphenyl]octan-3-ylphosphanyl]-N,N-dimethylaniline

2-[3-[5-tert-butyl-2-(methoxymethoxy)-3-methylphenyl]octan-3-ylphosphanyl]-N,N-dimethylaniline (PubChem CID 89356663) has the molecular formula C29H46NO2P and a molecular weight of 471.67 g/mol. Its IUPAC name is 2-[3-[5-tert-butyl-2-(methoxymethoxy)-3-methylphenyl]octan-3-ylphosphanyl]-N,N-dimethylaniline.

Molecular Properties

Compound Name2-[3-[5-tert-butyl-2-(methoxymethoxy)-3-methylphenyl]octan-3-ylphosphanyl]-N,N-dimethylaniline
PubChem CID89356663
Molecular FormulaC29H46NO2P
Molecular Weight471.67 g/mol
Exact Mass471.33
IUPAC Name2-[3-[5-tert-butyl-2-(methoxymethoxy)-3-methylphenyl]octan-3-ylphosphanyl]-N,N-dimethylaniline
SMILESCCCCCC(CC)(Pc1ccccc1N(C)C)c1cc(C(C)(C)C)cc(C)c1OCOC
InChIInChI=1S/C29H46NO2P/c1-10-12-15-18-29(11-2,33-26-17-14-13-16-25(26)30(7)8)24-20-23(28(4,5)6)19-22(3)27(24)32-21-31-9/h13-14,16-17,19-20,33H,10-12,15,18,21H2,1-9H3
InChIKeyWREPRFXPBPPZPH-UHFFFAOYSA-N
XLogP7.53
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.67
LogP ≤ 57.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[5-tert-butyl-2-(methoxymethoxy)-3-methylphenyl]heptan-3-yl-(2-fluorophenyl)phosphane
CID 89214520
2-[3-[3,5-ditert-butyl-2-(methoxymethoxy)phenyl]octan-3-ylphosphanyl]benzaldehyde
CID 89356589
2-[2-[3,5-ditert-butyl-2-(methoxymethoxy)phenyl]hexan-2-ylphosphanyl]-N,N-dimethylaniline
CID 89214527
1-[2-[3-[3,5-ditert-butyl-2-(methoxymethoxy)phenyl]octan-3-ylphosphanyl]-5-methylphenyl]-N,N-dimethylmethanamine
CID 89356456
1-[2-[3-(5-tert-butyl-2-methoxy-3-methylphenyl)octan-3-ylphosphanyl]phenyl]ethanone
CID 71191817
2-[3-[5-tert-butyl-2-(methoxymethoxy)-3-methylphenyl]hexan-3-ylphosphanyl]-3-methyl-N,N-di(propan-2-yl)aniline
CID 89356666
1-[2-[3-[3,5-ditert-butyl-2-(methoxymethoxy)phenyl]octan-3-ylphosphanyl]-5-methylphenyl]ethanone
CID 89356463
2-[5-tert-butyl-2-(methoxymethoxy)-3-methylphenyl]pentan-2-yl-(2-methylphenyl)phosphane
CID 88987874
3-[3,5-dibenzyl-2-(methoxymethoxy)phenyl]octan-3-yl-(2-fluorophenyl)phosphane
CID 89214214
3-(5-tert-butyl-3-methyl-2-phenylmethoxyphenyl)heptan-3-yl-methylphosphane
CID 71040219
[2-[3-[5-tert-butyl-2-(methoxymethoxy)-3-methylphenyl]hexan-3-ylphosphanyl]-3-methylphenyl]-diphenylphosphane
CID 89356670
1-[2-[2-[5-tert-butyl-2-(methoxymethoxy)-3-methylphenyl]hexan-2-ylphosphanyl]-5-methylphenyl]-N,N-dimethylmethanamine
CID 89214597

Frequently Asked Questions

What is the IUPAC name of 2-[3-[5-tert-butyl-2-(methoxymethoxy)-3-methylphenyl]octan-3-ylphosphanyl]-N,N-dimethylaniline?
The IUPAC name of 2-[3-[5-tert-butyl-2-(methoxymethoxy)-3-methylphenyl]octan-3-ylphosphanyl]-N,N-dimethylaniline (CID 89356663) is 2-[3-[5-tert-butyl-2-(methoxymethoxy)-3-methylphenyl]octan-3-ylphosphanyl]-N,N-dimethylaniline.
What is the SMILES notation for 2-[3-[5-tert-butyl-2-(methoxymethoxy)-3-methylphenyl]octan-3-ylphosphanyl]-N,N-dimethylaniline?
The canonical SMILES for 2-[3-[5-tert-butyl-2-(methoxymethoxy)-3-methylphenyl]octan-3-ylphosphanyl]-N,N-dimethylaniline is CCCCCC(CC)(Pc1ccccc1N(C)C)c1cc(C(C)(C)C)cc(C)c1OCOC.
What is the InChIKey of 2-[3-[5-tert-butyl-2-(methoxymethoxy)-3-methylphenyl]octan-3-ylphosphanyl]-N,N-dimethylaniline?
The InChIKey is WREPRFXPBPPZPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H46NO2P/c1-10-12-15-18-29(11-2,33-26-17-14-13-16-25(26)30(7)8)24-20-23(28(4,5)6)19-22(3)27(24)32-21-31-9/h13-14,16-17,19-20,33H,10-12,15,18,21H2,1-9H3.
What are the key properties of 2-[3-[5-tert-butyl-2-(methoxymethoxy)-3-methylphenyl]octan-3-ylphosphanyl]-N,N-dimethylaniline?
2-[3-[5-tert-butyl-2-(methoxymethoxy)-3-methylphenyl]octan-3-ylphosphanyl]-N,N-dimethylaniline has a molecular weight of 471.67 g/mol, XLogP of 7.53, 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]octan-3-ylphosphanyl]-N,N-dimethylaniline is sourced from PubChem (CID 89356663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).