1-[2-[2-(3,5-dimethyl-2-phenylmethoxyphenyl)butan-2-ylphosphanyl]-3-methylphenyl]-N-methyl-1-phenylmethanimine

C34H38NOP — CID 88968917

IUPAC1-[2-[2-(3,5-dimethyl-2-phenylmethoxyphenyl)butan-2-ylphosphanyl]-3-methylphenyl]-N-methyl-1-phenylmethanimine
SMILESCCC(C)(Pc1c(C)cccc1/C(=N/C)c1ccccc1)c1cc(C)cc(C)c1OCc1ccccc1
InChIInChI=1S/C34H38NOP/c1-7-34(5,30-22-24(2)21-26(4)32(30)36-23-27-16-10-8-11-17-27)37-33-25(3)15-14-20-29(33)31(35-6)28-18-12-9-13-19-28/h8-22,37H,7,23H2,1-6H3/b35-31+
InChIKeyUUAMPIWAIKARHZ-JSLDZMDGSA-N
MW507.66 g/mol
LogP8.29
Rot. Bonds9

About 1-[2-[2-(3,5-dimethyl-2-phenylmethoxyphenyl)butan-2-ylphosphanyl]-3-methylphenyl]-N-methyl-1-phenylmethanimine

1-[2-[2-(3,5-dimethyl-2-phenylmethoxyphenyl)butan-2-ylphosphanyl]-3-methylphenyl]-N-methyl-1-phenylmethanimine (PubChem CID 88968917) has the molecular formula C34H38NOP and a molecular weight of 507.66 g/mol. Its IUPAC name is 1-[2-[2-(3,5-dimethyl-2-phenylmethoxyphenyl)butan-2-ylphosphanyl]-3-methylphenyl]-N-methyl-1-phenylmethanimine.

Molecular Properties

Compound Name1-[2-[2-(3,5-dimethyl-2-phenylmethoxyphenyl)butan-2-ylphosphanyl]-3-methylphenyl]-N-methyl-1-phenylmethanimine
PubChem CID88968917
Molecular FormulaC34H38NOP
Molecular Weight507.66 g/mol
Exact Mass507.27
IUPAC Name1-[2-[2-(3,5-dimethyl-2-phenylmethoxyphenyl)butan-2-ylphosphanyl]-3-methylphenyl]-N-methyl-1-phenylmethanimine
SMILESCCC(C)(Pc1c(C)cccc1/C(=N/C)c1ccccc1)c1cc(C)cc(C)c1OCc1ccccc1
InChIInChI=1S/C34H38NOP/c1-7-34(5,30-22-24(2)21-26(4)32(30)36-23-27-16-10-8-11-17-27)37-33-25(3)15-14-20-29(33)31(35-6)28-18-12-9-13-19-28/h8-22,37H,7,23H2,1-6H3/b35-31+
InChIKeyUUAMPIWAIKARHZ-JSLDZMDGSA-N
XLogP8.29
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.66
LogP ≤ 58.29
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

N-benzyl-N-[[2-[2-(3,5-dimethyl-2-phenylmethoxyphenyl)butan-2-ylphosphanyl]-3-methylphenyl]methyl]-1-phenylmethanamine
CID 71040157
1-[2-[3-(3,5-dimethyl-2-phenylmethoxyphenyl)pentan-3-ylphosphanyl]-3-methylphenyl]-N-phenylethanimine
CID 88969336
1-[2-[2-(3,5-dimethyl-2-phenylmethoxyphenyl)butan-2-ylphosphanyl]phenyl]ethanol
CID 70807417
1-[2-[3-(3,5-dimethyl-2-phenylmethoxyphenyl)hexan-3-ylphosphanyl]-3-methylphenyl]-N-phenylethanimine
CID 89356451
[2-[2-(3,5-dimethyl-2-phenylmethoxyphenyl)propan-2-ylphosphanyl]-3-methylphenyl]-diphenylphosphane
CID 89214692
[2-[3-(3,5-dimethyl-2-phenylmethoxyphenyl)hexan-3-ylphosphanyl]-3-methylphenyl]-diphenylphosphane
CID 89356515
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
2-[2-(2-fluoro-6-methylphenyl)phosphanylbutan-2-yl]-4,6-dimethylphenol
CID 71040213
1-[2-[2-(5-tert-butyl-3-methyl-2-phenylmethoxyphenyl)pentan-2-ylphosphanyl]-5-methylphenyl]-N-methylmethanimine
CID 70807359
1-ethyl-3,5-dimethyl-2-phenylmethoxybenzene
CID 142077651
dimethyl-[[3-methyl-2-[2-(2-phenylmethoxyphenyl)butan-2-ylphosphanyl]phenyl]methyl]phosphane
CID 71039959

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-(3,5-dimethyl-2-phenylmethoxyphenyl)butan-2-ylphosphanyl]-3-methylphenyl]-N-methyl-1-phenylmethanimine?
The IUPAC name of 1-[2-[2-(3,5-dimethyl-2-phenylmethoxyphenyl)butan-2-ylphosphanyl]-3-methylphenyl]-N-methyl-1-phenylmethanimine (CID 88968917) is 1-[2-[2-(3,5-dimethyl-2-phenylmethoxyphenyl)butan-2-ylphosphanyl]-3-methylphenyl]-N-methyl-1-phenylmethanimine.
What is the SMILES notation for 1-[2-[2-(3,5-dimethyl-2-phenylmethoxyphenyl)butan-2-ylphosphanyl]-3-methylphenyl]-N-methyl-1-phenylmethanimine?
The canonical SMILES for 1-[2-[2-(3,5-dimethyl-2-phenylmethoxyphenyl)butan-2-ylphosphanyl]-3-methylphenyl]-N-methyl-1-phenylmethanimine is CCC(C)(Pc1c(C)cccc1/C(=N/C)c1ccccc1)c1cc(C)cc(C)c1OCc1ccccc1.
What is the InChIKey of 1-[2-[2-(3,5-dimethyl-2-phenylmethoxyphenyl)butan-2-ylphosphanyl]-3-methylphenyl]-N-methyl-1-phenylmethanimine?
The InChIKey is UUAMPIWAIKARHZ-JSLDZMDGSA-N. The full InChI is InChI=1S/C34H38NOP/c1-7-34(5,30-22-24(2)21-26(4)32(30)36-23-27-16-10-8-11-17-27)37-33-25(3)15-14-20-29(33)31(35-6)28-18-12-9-13-19-28/h8-22,37H,7,23H2,1-6H3/b35-31+.
What are the key properties of 1-[2-[2-(3,5-dimethyl-2-phenylmethoxyphenyl)butan-2-ylphosphanyl]-3-methylphenyl]-N-methyl-1-phenylmethanimine?
1-[2-[2-(3,5-dimethyl-2-phenylmethoxyphenyl)butan-2-ylphosphanyl]-3-methylphenyl]-N-methyl-1-phenylmethanimine has a molecular weight of 507.66 g/mol, XLogP of 8.29, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-(3,5-dimethyl-2-phenylmethoxyphenyl)butan-2-ylphosphanyl]-3-methylphenyl]-N-methyl-1-phenylmethanimine is sourced from PubChem (CID 88968917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).