1-[2-[3-[3,5-ditert-butyl-2-(methoxymethoxy)phenyl]octan-3-ylphosphanyl]-5-methylphenyl]-N,N-dimethylmethanamine

C34H56NO2P — CID 89356456

IUPAC1-[2-[3-[3,5-ditert-butyl-2-(methoxymethoxy)phenyl]octan-3-ylphosphanyl]-5-methylphenyl]-N,N-dimethylmethanamine
SMILESCCCCCC(CC)(Pc1ccc(C)cc1CN(C)C)c1cc(C(C)(C)C)cc(C(C)(C)C)c1OCOC
InChIInChI=1S/C34H56NO2P/c1-13-15-16-19-34(14-2,38-30-18-17-25(3)20-26(30)23-35(10)11)29-22-27(32(4,5)6)21-28(33(7,8)9)31(29)37-24-36-12/h17-18,20-22,38H,13-16,19,23-24H2,1-12H3
InChIKeyXKFNDYFWWKTBNA-UHFFFAOYSA-N
MW541.80 g/mol
LogP8.82
Rot. Bonds13

About 1-[2-[3-[3,5-ditert-butyl-2-(methoxymethoxy)phenyl]octan-3-ylphosphanyl]-5-methylphenyl]-N,N-dimethylmethanamine

1-[2-[3-[3,5-ditert-butyl-2-(methoxymethoxy)phenyl]octan-3-ylphosphanyl]-5-methylphenyl]-N,N-dimethylmethanamine (PubChem CID 89356456) has the molecular formula C34H56NO2P and a molecular weight of 541.80 g/mol. Its IUPAC name is 1-[2-[3-[3,5-ditert-butyl-2-(methoxymethoxy)phenyl]octan-3-ylphosphanyl]-5-methylphenyl]-N,N-dimethylmethanamine.

Molecular Properties

Compound Name1-[2-[3-[3,5-ditert-butyl-2-(methoxymethoxy)phenyl]octan-3-ylphosphanyl]-5-methylphenyl]-N,N-dimethylmethanamine
PubChem CID89356456
Molecular FormulaC34H56NO2P
Molecular Weight541.80 g/mol
Exact Mass541.40
IUPAC Name1-[2-[3-[3,5-ditert-butyl-2-(methoxymethoxy)phenyl]octan-3-ylphosphanyl]-5-methylphenyl]-N,N-dimethylmethanamine
SMILESCCCCCC(CC)(Pc1ccc(C)cc1CN(C)C)c1cc(C(C)(C)C)cc(C(C)(C)C)c1OCOC
InChIInChI=1S/C34H56NO2P/c1-13-15-16-19-34(14-2,38-30-18-17-25(3)20-26(30)23-35(10)11)29-22-27(32(4,5)6)21-28(33(7,8)9)31(29)37-24-36-12/h17-18,20-22,38H,13-16,19,23-24H2,1-12H3
InChIKeyXKFNDYFWWKTBNA-UHFFFAOYSA-N
XLogP8.82
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.80
LogP ≤ 58.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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]ethanone
CID 89356463
1-[2-[2-[5-tert-butyl-2-(methoxymethoxy)-3-methylphenyl]hexan-2-ylphosphanyl]-5-methylphenyl]-N,N-dimethylmethanamine
CID 89214597
2-[3-[5-tert-butyl-2-(methoxymethoxy)-3-methylphenyl]octan-3-ylphosphanyl]-N,N-dimethylaniline
CID 89356663
2-[3-[3,5-ditert-butyl-2-(methoxymethoxy)phenyl]octan-3-ylphosphanyl]benzaldehyde
CID 89356589
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-phenylmethoxyphenyl)octan-3-ylphosphanyl]-5-methylphenyl]ethanone
CID 71191512
2-[3-(3,5-ditert-butyl-2-phenylmethoxyphenyl)octan-3-ylphosphanyl]-5-methylbenzaldehyde
CID 89356249
3-[5-tert-butyl-2-(methoxymethoxy)-3-methylphenyl]heptan-3-yl-(2-fluorophenyl)phosphane
CID 89214520
2-[3-[2-(anilinomethyl)-4-methylphenyl]phosphanyloctan-3-yl]-4,6-ditert-butylphenol
CID 89356307
2-[2-[3,5-ditert-butyl-2-(methoxymethoxy)phenyl]hexan-2-ylphosphanyl]-N,N-dimethylaniline
CID 89214527
2-[3-[2-[(dimethylamino)methyl]-4-methylphenyl]phosphanylpentan-3-yl]phenol
CID 71039669
4-tert-butyl-2-(2,3-dimethyloctan-2-yl)-6-[3-[4-methyl-2-(sulfanylmethyl)phenyl]phosphanyloctan-3-yl]phenol
CID 89356331

Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-[3,5-ditert-butyl-2-(methoxymethoxy)phenyl]octan-3-ylphosphanyl]-5-methylphenyl]-N,N-dimethylmethanamine?
The IUPAC name of 1-[2-[3-[3,5-ditert-butyl-2-(methoxymethoxy)phenyl]octan-3-ylphosphanyl]-5-methylphenyl]-N,N-dimethylmethanamine (CID 89356456) is 1-[2-[3-[3,5-ditert-butyl-2-(methoxymethoxy)phenyl]octan-3-ylphosphanyl]-5-methylphenyl]-N,N-dimethylmethanamine.
What is the SMILES notation for 1-[2-[3-[3,5-ditert-butyl-2-(methoxymethoxy)phenyl]octan-3-ylphosphanyl]-5-methylphenyl]-N,N-dimethylmethanamine?
The canonical SMILES for 1-[2-[3-[3,5-ditert-butyl-2-(methoxymethoxy)phenyl]octan-3-ylphosphanyl]-5-methylphenyl]-N,N-dimethylmethanamine is CCCCCC(CC)(Pc1ccc(C)cc1CN(C)C)c1cc(C(C)(C)C)cc(C(C)(C)C)c1OCOC.
What is the InChIKey of 1-[2-[3-[3,5-ditert-butyl-2-(methoxymethoxy)phenyl]octan-3-ylphosphanyl]-5-methylphenyl]-N,N-dimethylmethanamine?
The InChIKey is XKFNDYFWWKTBNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H56NO2P/c1-13-15-16-19-34(14-2,38-30-18-17-25(3)20-26(30)23-35(10)11)29-22-27(32(4,5)6)21-28(33(7,8)9)31(29)37-24-36-12/h17-18,20-22,38H,13-16,19,23-24H2,1-12H3.
What are the key properties of 1-[2-[3-[3,5-ditert-butyl-2-(methoxymethoxy)phenyl]octan-3-ylphosphanyl]-5-methylphenyl]-N,N-dimethylmethanamine?
1-[2-[3-[3,5-ditert-butyl-2-(methoxymethoxy)phenyl]octan-3-ylphosphanyl]-5-methylphenyl]-N,N-dimethylmethanamine has a molecular weight of 541.80 g/mol, XLogP of 8.82, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3-[3,5-ditert-butyl-2-(methoxymethoxy)phenyl]octan-3-ylphosphanyl]-5-methylphenyl]-N,N-dimethylmethanamine is sourced from PubChem (CID 89356456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).