1-[2-[2-[5-tert-butyl-2-(methoxymethoxy)-3-methylphenyl]hexan-2-ylphosphanyl]-5-methylphenyl]-N,N-dimethylmethanamine

C29H46NO2P — CID 89214597

IUPAC1-[2-[2-[5-tert-butyl-2-(methoxymethoxy)-3-methylphenyl]hexan-2-ylphosphanyl]-5-methylphenyl]-N,N-dimethylmethanamine
SMILESCCCCC(C)(Pc1ccc(C)cc1CN(C)C)c1cc(C(C)(C)C)cc(C)c1OCOC
InChIInChI=1S/C29H46NO2P/c1-11-12-15-29(7,33-26-14-13-21(2)16-23(26)19-30(8)9)25-18-24(28(4,5)6)17-22(3)27(25)32-20-31-10/h13-14,16-18,33H,11-12,15,19-20H2,1-10H3
InChIKeyRUXSKIUPFCDFHQ-UHFFFAOYSA-N
MW471.67 g/mol
LogP7.05
Rot. Bonds11

About 1-[2-[2-[5-tert-butyl-2-(methoxymethoxy)-3-methylphenyl]hexan-2-ylphosphanyl]-5-methylphenyl]-N,N-dimethylmethanamine

1-[2-[2-[5-tert-butyl-2-(methoxymethoxy)-3-methylphenyl]hexan-2-ylphosphanyl]-5-methylphenyl]-N,N-dimethylmethanamine (PubChem CID 89214597) has the molecular formula C29H46NO2P and a molecular weight of 471.67 g/mol. Its IUPAC name is 1-[2-[2-[5-tert-butyl-2-(methoxymethoxy)-3-methylphenyl]hexan-2-ylphosphanyl]-5-methylphenyl]-N,N-dimethylmethanamine.

Molecular Properties

Compound Name1-[2-[2-[5-tert-butyl-2-(methoxymethoxy)-3-methylphenyl]hexan-2-ylphosphanyl]-5-methylphenyl]-N,N-dimethylmethanamine
PubChem CID89214597
Molecular FormulaC29H46NO2P
Molecular Weight471.67 g/mol
Exact Mass471.33
IUPAC Name1-[2-[2-[5-tert-butyl-2-(methoxymethoxy)-3-methylphenyl]hexan-2-ylphosphanyl]-5-methylphenyl]-N,N-dimethylmethanamine
SMILESCCCCC(C)(Pc1ccc(C)cc1CN(C)C)c1cc(C(C)(C)C)cc(C)c1OCOC
InChIInChI=1S/C29H46NO2P/c1-11-12-15-29(7,33-26-14-13-21(2)16-23(26)19-30(8)9)25-18-24(28(4,5)6)17-22(3)27(25)32-20-31-10/h13-14,16-18,33H,11-12,15,19-20H2,1-10H3
InChIKeyRUXSKIUPFCDFHQ-UHFFFAOYSA-N
XLogP7.05
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.67
LogP ≤ 57.05
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 1-[2-[2-[5-tert-butyl-2-(methoxymethoxy)-3-methylphenyl]hexan-2-ylphosphanyl]-5-methylphenyl]-N,N-dimethylmethanamine?
The IUPAC name of 1-[2-[2-[5-tert-butyl-2-(methoxymethoxy)-3-methylphenyl]hexan-2-ylphosphanyl]-5-methylphenyl]-N,N-dimethylmethanamine (CID 89214597) is 1-[2-[2-[5-tert-butyl-2-(methoxymethoxy)-3-methylphenyl]hexan-2-ylphosphanyl]-5-methylphenyl]-N,N-dimethylmethanamine.
What is the SMILES notation for 1-[2-[2-[5-tert-butyl-2-(methoxymethoxy)-3-methylphenyl]hexan-2-ylphosphanyl]-5-methylphenyl]-N,N-dimethylmethanamine?
The canonical SMILES for 1-[2-[2-[5-tert-butyl-2-(methoxymethoxy)-3-methylphenyl]hexan-2-ylphosphanyl]-5-methylphenyl]-N,N-dimethylmethanamine is CCCCC(C)(Pc1ccc(C)cc1CN(C)C)c1cc(C(C)(C)C)cc(C)c1OCOC.
What is the InChIKey of 1-[2-[2-[5-tert-butyl-2-(methoxymethoxy)-3-methylphenyl]hexan-2-ylphosphanyl]-5-methylphenyl]-N,N-dimethylmethanamine?
The InChIKey is RUXSKIUPFCDFHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H46NO2P/c1-11-12-15-29(7,33-26-14-13-21(2)16-23(26)19-30(8)9)25-18-24(28(4,5)6)17-22(3)27(25)32-20-31-10/h13-14,16-18,33H,11-12,15,19-20H2,1-10H3.
What are the key properties of 1-[2-[2-[5-tert-butyl-2-(methoxymethoxy)-3-methylphenyl]hexan-2-ylphosphanyl]-5-methylphenyl]-N,N-dimethylmethanamine?
1-[2-[2-[5-tert-butyl-2-(methoxymethoxy)-3-methylphenyl]hexan-2-ylphosphanyl]-5-methylphenyl]-N,N-dimethylmethanamine has a molecular weight of 471.67 g/mol, XLogP of 7.05, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-[5-tert-butyl-2-(methoxymethoxy)-3-methylphenyl]hexan-2-ylphosphanyl]-5-methylphenyl]-N,N-dimethylmethanamine is sourced from PubChem (CID 89214597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).