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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Related Compounds

1-[2-[3-[3,5-ditert-butyl-2-(methoxymethoxy)phenyl]octan-3-ylphosphanyl]-5-methylphenyl]-N,N-dimethylmethanamine
CID 89356456
2-[5-tert-butyl-2-(methoxymethoxy)-3-methylphenyl]pentan-2-yl-(2-methylphenyl)phosphane
CID 88987874
N-[[2-[2-[5-tert-butyl-2-(methoxymethoxy)-3-methylphenyl]hexan-2-ylphosphanyl]-3-methylphenyl]methyl]-N-propan-2-ylpropan-2-amine
CID 89214643
2-[2-[3,5-ditert-butyl-2-(methoxymethoxy)phenyl]hexan-2-ylphosphanyl]-N,N-dimethylaniline
CID 89214527
3-[5-tert-butyl-2-(methoxymethoxy)-3-methylphenyl]heptan-3-yl-(2-fluorophenyl)phosphane
CID 89214520
2-[3-[5-tert-butyl-2-(methoxymethoxy)-3-methylphenyl]octan-3-ylphosphanyl]-N,N-dimethylaniline
CID 89356663
2-[2-(3,5-ditert-butyl-2-phenylmethoxyphenyl)hexan-2-ylphosphanyl]-5-methylbenzaldehyde
CID 88968940
1-[2-[2-(5-methoxy-2-phenylmethoxyphenyl)pentan-2-ylphosphanyl]-5-methylphenyl]-N,N-dimethylmethanamine
CID 71191834
4-tert-butyl-2-[3-[2-[(dimethylamino)methyl]-4-fluorophenyl]phosphanyloctan-3-yl]-6-methylphenol
CID 71191462
1-[2-[3-[3,5-ditert-butyl-2-(methoxymethoxy)phenyl]octan-3-ylphosphanyl]-5-methylphenyl]ethanone
CID 89356463
1-[2-[2-(5-tert-butyl-3-methyl-2-phenylmethoxyphenyl)pentan-2-ylphosphanyl]-5-methylphenyl]-N-methylmethanimine
CID 70807359
4-tert-butyl-2-[(2R)-2-[2-(hydroxymethyl)-4-methylphenyl]phosphanylpentan-2-yl]-6-methylphenol
CID 70807329

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).