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

C33H54NO2P — CID 89214643

IUPACN-[[2-[2-[5-tert-butyl-2-(methoxymethoxy)-3-methylphenyl]hexan-2-ylphosphanyl]-3-methylphenyl]methyl]-N-propan-2-ylpropan-2-amine
SMILESCCCCC(C)(Pc1c(C)cccc1CN(C(C)C)C(C)C)c1cc(C(C)(C)C)cc(C)c1OCOC
InChIInChI=1S/C33H54NO2P/c1-13-14-18-33(11,29-20-28(32(8,9)10)19-26(7)30(29)36-22-35-12)37-31-25(6)16-15-17-27(31)21-34(23(2)3)24(4)5/h15-17,19-20,23-24,37H,13-14,18,21-22H2,1-12H3
InChIKeySNRXLEXSBANXKU-UHFFFAOYSA-N
MW527.77 g/mol
LogP8.61
Rot. Bonds13

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

N-[[2-[2-[5-tert-butyl-2-(methoxymethoxy)-3-methylphenyl]hexan-2-ylphosphanyl]-3-methylphenyl]methyl]-N-propan-2-ylpropan-2-amine (PubChem CID 89214643) has the molecular formula C33H54NO2P and a molecular weight of 527.77 g/mol. Its IUPAC name is N-[[2-[2-[5-tert-butyl-2-(methoxymethoxy)-3-methylphenyl]hexan-2-ylphosphanyl]-3-methylphenyl]methyl]-N-propan-2-ylpropan-2-amine.

Molecular Properties

Compound NameN-[[2-[2-[5-tert-butyl-2-(methoxymethoxy)-3-methylphenyl]hexan-2-ylphosphanyl]-3-methylphenyl]methyl]-N-propan-2-ylpropan-2-amine
PubChem CID89214643
Molecular FormulaC33H54NO2P
Molecular Weight527.77 g/mol
Exact Mass527.39
IUPAC NameN-[[2-[2-[5-tert-butyl-2-(methoxymethoxy)-3-methylphenyl]hexan-2-ylphosphanyl]-3-methylphenyl]methyl]-N-propan-2-ylpropan-2-amine
SMILESCCCCC(C)(Pc1c(C)cccc1CN(C(C)C)C(C)C)c1cc(C(C)(C)C)cc(C)c1OCOC
InChIInChI=1S/C33H54NO2P/c1-13-14-18-33(11,29-20-28(32(8,9)10)19-26(7)30(29)36-22-35-12)37-31-25(6)16-15-17-27(31)21-34(23(2)3)24(4)5/h15-17,19-20,23-24,37H,13-14,18,21-22H2,1-12H3
InChIKeySNRXLEXSBANXKU-UHFFFAOYSA-N
XLogP8.61
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.77
LogP ≤ 58.61
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

N-[[2-[2-[2-(methoxymethoxy)-3-methylphenyl]butan-2-ylphosphanyl]-3-methylphenyl]methyl]-N-propan-2-ylpropan-2-amine
CID 89356601
N-[[2-[2-[3-tert-butyl-2-(methoxymethoxy)-5-methylphenyl]butan-2-ylphosphanyl]-3-methylphenyl]methyl]-N-propan-2-ylpropan-2-amine
CID 89214658
1-[2-[2-[5-tert-butyl-2-(methoxymethoxy)-3-methylphenyl]hexan-2-ylphosphanyl]-5-methylphenyl]-N,N-dimethylmethanamine
CID 89214597
2-[5-tert-butyl-2-(methoxymethoxy)-3-methylphenyl]pentan-2-yl-(2-methylphenyl)phosphane
CID 88987874
2-[3-[5-tert-butyl-2-(methoxymethoxy)-3-methylphenyl]hexan-3-ylphosphanyl]-3-methyl-N,N-di(propan-2-yl)aniline
CID 89356666
2,4-ditert-butyl-6-[2-[2-[[ethyl(methyl)amino]methyl]-6-methylphenyl]phosphanylpentan-2-yl]phenol
CID 89356376
2,4-ditert-butyl-6-[2-[2-methyl-6-[(propan-2-ylamino)methyl]phenyl]phosphanylhexan-2-yl]phenol
CID 88969322
2-[2-[3,5-ditert-butyl-2-(methoxymethoxy)phenyl]hexan-2-ylphosphanyl]-N,N-dimethylaniline
CID 89214527
[2-[3-[5-tert-butyl-2-(methoxymethoxy)-3-methylphenyl]hexan-3-ylphosphanyl]-3-methylphenyl]-diphenylphosphane
CID 89356670
3-[5-tert-butyl-2-(methoxymethoxy)-3-methylphenyl]heptan-3-yl-(2-fluorophenyl)phosphane
CID 89214520
N-benzyl-N-[[2-[2-(3,5-dimethyl-2-phenylmethoxyphenyl)butan-2-ylphosphanyl]-3-methylphenyl]methyl]-1-phenylmethanamine
CID 71040157
2,4-ditert-butyl-6-[2-[2-methyl-6-(methylaminomethyl)phenyl]phosphanylheptan-2-yl]phenol
CID 88969227

Frequently Asked Questions

What is the IUPAC name of N-[[2-[2-[5-tert-butyl-2-(methoxymethoxy)-3-methylphenyl]hexan-2-ylphosphanyl]-3-methylphenyl]methyl]-N-propan-2-ylpropan-2-amine?
The IUPAC name of N-[[2-[2-[5-tert-butyl-2-(methoxymethoxy)-3-methylphenyl]hexan-2-ylphosphanyl]-3-methylphenyl]methyl]-N-propan-2-ylpropan-2-amine (CID 89214643) is N-[[2-[2-[5-tert-butyl-2-(methoxymethoxy)-3-methylphenyl]hexan-2-ylphosphanyl]-3-methylphenyl]methyl]-N-propan-2-ylpropan-2-amine.
What is the SMILES notation for N-[[2-[2-[5-tert-butyl-2-(methoxymethoxy)-3-methylphenyl]hexan-2-ylphosphanyl]-3-methylphenyl]methyl]-N-propan-2-ylpropan-2-amine?
The canonical SMILES for N-[[2-[2-[5-tert-butyl-2-(methoxymethoxy)-3-methylphenyl]hexan-2-ylphosphanyl]-3-methylphenyl]methyl]-N-propan-2-ylpropan-2-amine is CCCCC(C)(Pc1c(C)cccc1CN(C(C)C)C(C)C)c1cc(C(C)(C)C)cc(C)c1OCOC.
What is the InChIKey of N-[[2-[2-[5-tert-butyl-2-(methoxymethoxy)-3-methylphenyl]hexan-2-ylphosphanyl]-3-methylphenyl]methyl]-N-propan-2-ylpropan-2-amine?
The InChIKey is SNRXLEXSBANXKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H54NO2P/c1-13-14-18-33(11,29-20-28(32(8,9)10)19-26(7)30(29)36-22-35-12)37-31-25(6)16-15-17-27(31)21-34(23(2)3)24(4)5/h15-17,19-20,23-24,37H,13-14,18,21-22H2,1-12H3.
What are the key properties of N-[[2-[2-[5-tert-butyl-2-(methoxymethoxy)-3-methylphenyl]hexan-2-ylphosphanyl]-3-methylphenyl]methyl]-N-propan-2-ylpropan-2-amine?
N-[[2-[2-[5-tert-butyl-2-(methoxymethoxy)-3-methylphenyl]hexan-2-ylphosphanyl]-3-methylphenyl]methyl]-N-propan-2-ylpropan-2-amine has a molecular weight of 527.77 g/mol, XLogP of 8.61, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[2-[5-tert-butyl-2-(methoxymethoxy)-3-methylphenyl]hexan-2-ylphosphanyl]-3-methylphenyl]methyl]-N-propan-2-ylpropan-2-amine is sourced from PubChem (CID 89214643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).