1-[2-[3-(3,5-dimethyl-2-phenylmethoxyphenyl)hexan-3-ylphosphanyl]-3-methylphenyl]-N-phenylethanimine

C36H42NOP — CID 89356451

IUPAC1-[2-[3-(3,5-dimethyl-2-phenylmethoxyphenyl)hexan-3-ylphosphanyl]-3-methylphenyl]-N-phenylethanimine
SMILESCCCC(CC)(Pc1c(C)cccc1/C(C)=N\c1ccccc1)c1cc(C)cc(C)c1OCc1ccccc1
InChIInChI=1S/C36H42NOP/c1-7-22-36(8-2,33-24-26(3)23-28(5)34(33)38-25-30-17-11-9-12-18-30)39-35-27(4)16-15-21-32(35)29(6)37-31-19-13-10-14-20-31/h9-21,23-24,39H,7-8,22,25H2,1-6H3/b37-29-
InChIKeyYONIBIDCEYRTBO-GPFIVKHLSA-N
MW535.71 g/mol
LogP9.74
Rot. Bonds11

About 1-[2-[3-(3,5-dimethyl-2-phenylmethoxyphenyl)hexan-3-ylphosphanyl]-3-methylphenyl]-N-phenylethanimine

1-[2-[3-(3,5-dimethyl-2-phenylmethoxyphenyl)hexan-3-ylphosphanyl]-3-methylphenyl]-N-phenylethanimine (PubChem CID 89356451) has the molecular formula C36H42NOP and a molecular weight of 535.71 g/mol. Its IUPAC name is 1-[2-[3-(3,5-dimethyl-2-phenylmethoxyphenyl)hexan-3-ylphosphanyl]-3-methylphenyl]-N-phenylethanimine.

Molecular Properties

Compound Name1-[2-[3-(3,5-dimethyl-2-phenylmethoxyphenyl)hexan-3-ylphosphanyl]-3-methylphenyl]-N-phenylethanimine
PubChem CID89356451
Molecular FormulaC36H42NOP
Molecular Weight535.71 g/mol
Exact Mass535.30
IUPAC Name1-[2-[3-(3,5-dimethyl-2-phenylmethoxyphenyl)hexan-3-ylphosphanyl]-3-methylphenyl]-N-phenylethanimine
SMILESCCCC(CC)(Pc1c(C)cccc1/C(C)=N\c1ccccc1)c1cc(C)cc(C)c1OCc1ccccc1
InChIInChI=1S/C36H42NOP/c1-7-22-36(8-2,33-24-26(3)23-28(5)34(33)38-25-30-17-11-9-12-18-30)39-35-27(4)16-15-21-32(35)29(6)37-31-19-13-10-14-20-31/h9-21,23-24,39H,7-8,22,25H2,1-6H3/b37-29-
InChIKeyYONIBIDCEYRTBO-GPFIVKHLSA-N
XLogP9.74
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.71
LogP ≤ 59.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

1-[2-[3-(3,5-dimethyl-2-phenylmethoxyphenyl)pentan-3-ylphosphanyl]-3-methylphenyl]-N-phenylethanimine
CID 88969336
1-[2-[3-[2-(methoxymethoxy)-3,5-dimethylphenyl]hexan-3-ylphosphanyl]-3-methylphenyl]-N-phenylethanimine
CID 89356303
[2-[3-(3,5-dimethyl-2-phenylmethoxyphenyl)hexan-3-ylphosphanyl]-3-methylphenyl]-diphenylphosphane
CID 89356515
1-[2-[2-(3,5-dimethyl-2-phenylmethoxyphenyl)butan-2-ylphosphanyl]-3-methylphenyl]-N-methyl-1-phenylmethanimine
CID 88968917
1-[2-[3-(5-tert-butyl-3-methyl-2-phenylmethoxyphenyl)pentan-3-ylphosphanyl]-3-methylphenyl]-N-phenylmethanimine
CID 71039995
N-[[2-[3-(3-tert-butyl-5-methyl-2-phenylmethoxyphenyl)pentan-3-ylphosphanyl]-3-methylphenyl]methyl]-1-phenylmethanamine
CID 71040012
1-[2-[3-[3-(1,2-dimethyl-3-propylcyclopropyl)-5-methyl-2-phenylmethoxyphenyl]pentan-3-ylphosphanyl]-3-methylphenyl]-N-phenylmethanimine
CID 71191589
[2-[2-(3,5-dimethyl-2-phenylmethoxyphenyl)propan-2-ylphosphanyl]-3-methylphenyl]-diphenylphosphane
CID 89214692
N-benzyl-N-[[2-[2-(3,5-dimethyl-2-phenylmethoxyphenyl)butan-2-ylphosphanyl]-3-methylphenyl]methyl]-1-phenylmethanamine
CID 71040157
3-(5-tert-butyl-3-methyl-2-phenylmethoxyphenyl)heptan-3-yl-methylphosphane
CID 71040219
1-[2-[3-(3,5-ditert-butyl-2-phenylmethoxyphenyl)octan-3-ylphosphanyl]-5-methylphenyl]ethanone
CID 71191512
[2-[3-[5-tert-butyl-2-(methoxymethoxy)-3-methylphenyl]hexan-3-ylphosphanyl]-3-methylphenyl]-diphenylphosphane
CID 89356670

Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-(3,5-dimethyl-2-phenylmethoxyphenyl)hexan-3-ylphosphanyl]-3-methylphenyl]-N-phenylethanimine?
The IUPAC name of 1-[2-[3-(3,5-dimethyl-2-phenylmethoxyphenyl)hexan-3-ylphosphanyl]-3-methylphenyl]-N-phenylethanimine (CID 89356451) is 1-[2-[3-(3,5-dimethyl-2-phenylmethoxyphenyl)hexan-3-ylphosphanyl]-3-methylphenyl]-N-phenylethanimine.
What is the SMILES notation for 1-[2-[3-(3,5-dimethyl-2-phenylmethoxyphenyl)hexan-3-ylphosphanyl]-3-methylphenyl]-N-phenylethanimine?
The canonical SMILES for 1-[2-[3-(3,5-dimethyl-2-phenylmethoxyphenyl)hexan-3-ylphosphanyl]-3-methylphenyl]-N-phenylethanimine is CCCC(CC)(Pc1c(C)cccc1/C(C)=N\c1ccccc1)c1cc(C)cc(C)c1OCc1ccccc1.
What is the InChIKey of 1-[2-[3-(3,5-dimethyl-2-phenylmethoxyphenyl)hexan-3-ylphosphanyl]-3-methylphenyl]-N-phenylethanimine?
The InChIKey is YONIBIDCEYRTBO-GPFIVKHLSA-N. The full InChI is InChI=1S/C36H42NOP/c1-7-22-36(8-2,33-24-26(3)23-28(5)34(33)38-25-30-17-11-9-12-18-30)39-35-27(4)16-15-21-32(35)29(6)37-31-19-13-10-14-20-31/h9-21,23-24,39H,7-8,22,25H2,1-6H3/b37-29-.
What are the key properties of 1-[2-[3-(3,5-dimethyl-2-phenylmethoxyphenyl)hexan-3-ylphosphanyl]-3-methylphenyl]-N-phenylethanimine?
1-[2-[3-(3,5-dimethyl-2-phenylmethoxyphenyl)hexan-3-ylphosphanyl]-3-methylphenyl]-N-phenylethanimine has a molecular weight of 535.71 g/mol, XLogP of 9.74, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3-(3,5-dimethyl-2-phenylmethoxyphenyl)hexan-3-ylphosphanyl]-3-methylphenyl]-N-phenylethanimine is sourced from PubChem (CID 89356451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).