2-tert-butyl-6-[3-[2-[[ethyl(methyl)amino]methyl]-6-methylphenyl]phosphanylpentan-3-yl]-4-methylphenol

C27H42NOP — CID 88969217

IUPAC2-tert-butyl-6-[3-[2-[[ethyl(methyl)amino]methyl]-6-methylphenyl]phosphanylpentan-3-yl]-4-methylphenol
SMILESCCN(C)Cc1cccc(C)c1PC(CC)(CC)c1cc(C)cc(C(C)(C)C)c1O
InChIInChI=1S/C27H42NOP/c1-10-27(11-2,23-17-19(4)16-22(24(23)29)26(6,7)8)30-25-20(5)14-13-15-21(25)18-28(9)12-3/h13-17,29-30H,10-12,18H2,1-9H3
InChIKeyYPNOAMSZSWJPPA-UHFFFAOYSA-N
MW427.61 g/mol
LogP6.78
Rot. Bonds8

About 2-tert-butyl-6-[3-[2-[[ethyl(methyl)amino]methyl]-6-methylphenyl]phosphanylpentan-3-yl]-4-methylphenol

2-tert-butyl-6-[3-[2-[[ethyl(methyl)amino]methyl]-6-methylphenyl]phosphanylpentan-3-yl]-4-methylphenol (PubChem CID 88969217) has the molecular formula C27H42NOP and a molecular weight of 427.61 g/mol. Its IUPAC name is 2-tert-butyl-6-[3-[2-[[ethyl(methyl)amino]methyl]-6-methylphenyl]phosphanylpentan-3-yl]-4-methylphenol.

Molecular Properties

Compound Name2-tert-butyl-6-[3-[2-[[ethyl(methyl)amino]methyl]-6-methylphenyl]phosphanylpentan-3-yl]-4-methylphenol
PubChem CID88969217
Molecular FormulaC27H42NOP
Molecular Weight427.61 g/mol
Exact Mass427.30
IUPAC Name2-tert-butyl-6-[3-[2-[[ethyl(methyl)amino]methyl]-6-methylphenyl]phosphanylpentan-3-yl]-4-methylphenol
SMILESCCN(C)Cc1cccc(C)c1PC(CC)(CC)c1cc(C)cc(C(C)(C)C)c1O
InChIInChI=1S/C27H42NOP/c1-10-27(11-2,23-17-19(4)16-22(24(23)29)26(6,7)8)30-25-20(5)14-13-15-21(25)18-28(9)12-3/h13-17,29-30H,10-12,18H2,1-9H3
InChIKeyYPNOAMSZSWJPPA-UHFFFAOYSA-N
XLogP6.78
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.61
LogP ≤ 56.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-6-[3-[2-[[ethyl(methyl)amino]methyl]-6-methylphenyl]phosphanylpentan-3-yl]-4-methylphenol?
The IUPAC name of 2-tert-butyl-6-[3-[2-[[ethyl(methyl)amino]methyl]-6-methylphenyl]phosphanylpentan-3-yl]-4-methylphenol (CID 88969217) is 2-tert-butyl-6-[3-[2-[[ethyl(methyl)amino]methyl]-6-methylphenyl]phosphanylpentan-3-yl]-4-methylphenol.
What is the SMILES notation for 2-tert-butyl-6-[3-[2-[[ethyl(methyl)amino]methyl]-6-methylphenyl]phosphanylpentan-3-yl]-4-methylphenol?
The canonical SMILES for 2-tert-butyl-6-[3-[2-[[ethyl(methyl)amino]methyl]-6-methylphenyl]phosphanylpentan-3-yl]-4-methylphenol is CCN(C)Cc1cccc(C)c1PC(CC)(CC)c1cc(C)cc(C(C)(C)C)c1O.
What is the InChIKey of 2-tert-butyl-6-[3-[2-[[ethyl(methyl)amino]methyl]-6-methylphenyl]phosphanylpentan-3-yl]-4-methylphenol?
The InChIKey is YPNOAMSZSWJPPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H42NOP/c1-10-27(11-2,23-17-19(4)16-22(24(23)29)26(6,7)8)30-25-20(5)14-13-15-21(25)18-28(9)12-3/h13-17,29-30H,10-12,18H2,1-9H3.
What are the key properties of 2-tert-butyl-6-[3-[2-[[ethyl(methyl)amino]methyl]-6-methylphenyl]phosphanylpentan-3-yl]-4-methylphenol?
2-tert-butyl-6-[3-[2-[[ethyl(methyl)amino]methyl]-6-methylphenyl]phosphanylpentan-3-yl]-4-methylphenol has a molecular weight of 427.61 g/mol, XLogP of 6.78, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-6-[3-[2-[[ethyl(methyl)amino]methyl]-6-methylphenyl]phosphanylpentan-3-yl]-4-methylphenol is sourced from PubChem (CID 88969217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).