1-[2-[2-[3-benzyl-2-(methoxymethoxy)phenyl]butan-2-ylphosphanyl]-5-methylphenyl]-N-methylmethanimine

C28H34NO2P — CID 89214594

IUPAC1-[2-[2-[3-benzyl-2-(methoxymethoxy)phenyl]butan-2-ylphosphanyl]-5-methylphenyl]-N-methylmethanimine
SMILESCCC(C)(Pc1ccc(C)cc1/C=N\C)c1cccc(Cc2ccccc2)c1OCOC
InChIInChI=1S/C28H34NO2P/c1-6-28(3,32-26-16-15-21(2)17-24(26)19-29-4)25-14-10-13-23(27(25)31-20-30-5)18-22-11-8-7-9-12-22/h7-17,19,32H,6,18,20H2,1-5H3/b29-19-
InChIKeyRIDCBXHPQWSOKM-CEUNXORHSA-N
MW447.56 g/mol
LogP6.25
Rot. Bonds10

About 1-[2-[2-[3-benzyl-2-(methoxymethoxy)phenyl]butan-2-ylphosphanyl]-5-methylphenyl]-N-methylmethanimine

1-[2-[2-[3-benzyl-2-(methoxymethoxy)phenyl]butan-2-ylphosphanyl]-5-methylphenyl]-N-methylmethanimine (PubChem CID 89214594) has the molecular formula C28H34NO2P and a molecular weight of 447.56 g/mol. Its IUPAC name is 1-[2-[2-[3-benzyl-2-(methoxymethoxy)phenyl]butan-2-ylphosphanyl]-5-methylphenyl]-N-methylmethanimine.

Molecular Properties

Compound Name1-[2-[2-[3-benzyl-2-(methoxymethoxy)phenyl]butan-2-ylphosphanyl]-5-methylphenyl]-N-methylmethanimine
PubChem CID89214594
Molecular FormulaC28H34NO2P
Molecular Weight447.56 g/mol
Exact Mass447.23
IUPAC Name1-[2-[2-[3-benzyl-2-(methoxymethoxy)phenyl]butan-2-ylphosphanyl]-5-methylphenyl]-N-methylmethanimine
SMILESCCC(C)(Pc1ccc(C)cc1/C=N\C)c1cccc(Cc2ccccc2)c1OCOC
InChIInChI=1S/C28H34NO2P/c1-6-28(3,32-26-16-15-21(2)17-24(26)19-29-4)25-14-10-13-23(27(25)31-20-30-5)18-22-11-8-7-9-12-22/h7-17,19,32H,6,18,20H2,1-5H3/b29-19-
InChIKeyRIDCBXHPQWSOKM-CEUNXORHSA-N
XLogP6.25
TPSA30.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.56
LogP ≤ 56.25
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': 'imine_1', '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-[3-benzyl-2-(methoxymethoxy)phenyl]butan-2-ylphosphanyl]-5-methylphenyl]-N-methylmethanimine?
The IUPAC name of 1-[2-[2-[3-benzyl-2-(methoxymethoxy)phenyl]butan-2-ylphosphanyl]-5-methylphenyl]-N-methylmethanimine (CID 89214594) is 1-[2-[2-[3-benzyl-2-(methoxymethoxy)phenyl]butan-2-ylphosphanyl]-5-methylphenyl]-N-methylmethanimine.
What is the SMILES notation for 1-[2-[2-[3-benzyl-2-(methoxymethoxy)phenyl]butan-2-ylphosphanyl]-5-methylphenyl]-N-methylmethanimine?
The canonical SMILES for 1-[2-[2-[3-benzyl-2-(methoxymethoxy)phenyl]butan-2-ylphosphanyl]-5-methylphenyl]-N-methylmethanimine is CCC(C)(Pc1ccc(C)cc1/C=N\C)c1cccc(Cc2ccccc2)c1OCOC.
What is the InChIKey of 1-[2-[2-[3-benzyl-2-(methoxymethoxy)phenyl]butan-2-ylphosphanyl]-5-methylphenyl]-N-methylmethanimine?
The InChIKey is RIDCBXHPQWSOKM-CEUNXORHSA-N. The full InChI is InChI=1S/C28H34NO2P/c1-6-28(3,32-26-16-15-21(2)17-24(26)19-29-4)25-14-10-13-23(27(25)31-20-30-5)18-22-11-8-7-9-12-22/h7-17,19,32H,6,18,20H2,1-5H3/b29-19-.
What are the key properties of 1-[2-[2-[3-benzyl-2-(methoxymethoxy)phenyl]butan-2-ylphosphanyl]-5-methylphenyl]-N-methylmethanimine?
1-[2-[2-[3-benzyl-2-(methoxymethoxy)phenyl]butan-2-ylphosphanyl]-5-methylphenyl]-N-methylmethanimine has a molecular weight of 447.56 g/mol, XLogP of 6.25, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-[3-benzyl-2-(methoxymethoxy)phenyl]butan-2-ylphosphanyl]-5-methylphenyl]-N-methylmethanimine is sourced from PubChem (CID 89214594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).