2-[3-[2-(anilinomethyl)-4-methylphenyl]phosphanyloctan-3-yl]-4,6-ditert-butylphenol

C36H52NOP — CID 89356307

IUPAC2-[3-[2-(anilinomethyl)-4-methylphenyl]phosphanyloctan-3-yl]-4,6-ditert-butylphenol
SMILESCCCCCC(CC)(Pc1ccc(C)cc1CNc1ccccc1)c1cc(C(C)(C)C)cc(C(C)(C)C)c1O
InChIInChI=1S/C36H52NOP/c1-10-12-16-21-36(11-2,31-24-28(34(4,5)6)23-30(33(31)38)35(7,8)9)39-32-20-19-26(3)22-27(32)25-37-29-17-14-13-15-18-29/h13-15,17-20,22-24,37-39H,10-12,16,21,25H2,1-9H3
InChIKeyJZXNABDQPGYETL-UHFFFAOYSA-N
MW545.79 g/mol
LogP10.10
Rot. Bonds11

About 2-[3-[2-(anilinomethyl)-4-methylphenyl]phosphanyloctan-3-yl]-4,6-ditert-butylphenol

2-[3-[2-(anilinomethyl)-4-methylphenyl]phosphanyloctan-3-yl]-4,6-ditert-butylphenol (PubChem CID 89356307) has the molecular formula C36H52NOP and a molecular weight of 545.79 g/mol. Its IUPAC name is 2-[3-[2-(anilinomethyl)-4-methylphenyl]phosphanyloctan-3-yl]-4,6-ditert-butylphenol.

Molecular Properties

Compound Name2-[3-[2-(anilinomethyl)-4-methylphenyl]phosphanyloctan-3-yl]-4,6-ditert-butylphenol
PubChem CID89356307
Molecular FormulaC36H52NOP
Molecular Weight545.79 g/mol
Exact Mass545.38
IUPAC Name2-[3-[2-(anilinomethyl)-4-methylphenyl]phosphanyloctan-3-yl]-4,6-ditert-butylphenol
SMILESCCCCCC(CC)(Pc1ccc(C)cc1CNc1ccccc1)c1cc(C(C)(C)C)cc(C(C)(C)C)c1O
InChIInChI=1S/C36H52NOP/c1-10-12-16-21-36(11-2,31-24-28(34(4,5)6)23-30(33(31)38)35(7,8)9)39-32-20-19-26(3)22-27(32)25-37-29-17-14-13-15-18-29/h13-15,17-20,22-24,37-39H,10-12,16,21,25H2,1-9H3
InChIKeyJZXNABDQPGYETL-UHFFFAOYSA-N
XLogP10.10
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.79
LogP ≤ 510.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-tert-butyl-2-(2,3-dimethyloctan-2-yl)-6-[3-[4-methyl-2-(sulfanylmethyl)phenyl]phosphanyloctan-3-yl]phenol
CID 89356331
4-tert-butyl-2-methyl-6-[3-[4-methyl-2-(methyliminomethyl)phenyl]phosphanyloctan-3-yl]phenol
CID 71191539
4-tert-butyl-2-[3-[2-[(dimethylamino)methyl]-4-fluorophenyl]phosphanyloctan-3-yl]-6-methylphenol
CID 71191462
2,4-ditert-butyl-6-[3-[4-fluoro-2-(methyliminomethyl)phenyl]phosphanyloctan-3-yl]phenol
CID 89356185
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
2,4-ditert-butyl-6-[2-[2-[(N-phenylanilino)methyl]phenyl]phosphanylheptan-2-yl]phenol
CID 89356596
1-[2-[3-[3,5-ditert-butyl-2-(methoxymethoxy)phenyl]octan-3-ylphosphanyl]-5-methylphenyl]-N,N-dimethylmethanamine
CID 89356456
1-[2-[3-[3,5-ditert-butyl-2-(methoxymethoxy)phenyl]octan-3-ylphosphanyl]-5-methylphenyl]ethanone
CID 89356463
2,4-dimethyl-6-[3-[2-(methylaminomethyl)phenyl]phosphanylhexan-3-yl]phenol
CID 71191937
2,4-ditert-butyl-6-[2-[2-[(N-phenylanilino)methyl]phenyl]phosphanylhexan-2-yl]phenol
CID 88968948
2,4-ditert-butyl-6-[2-[2-methyl-6-(methylaminomethyl)phenyl]phosphanylheptan-2-yl]phenol
CID 88969227

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-(anilinomethyl)-4-methylphenyl]phosphanyloctan-3-yl]-4,6-ditert-butylphenol?
The IUPAC name of 2-[3-[2-(anilinomethyl)-4-methylphenyl]phosphanyloctan-3-yl]-4,6-ditert-butylphenol (CID 89356307) is 2-[3-[2-(anilinomethyl)-4-methylphenyl]phosphanyloctan-3-yl]-4,6-ditert-butylphenol.
What is the SMILES notation for 2-[3-[2-(anilinomethyl)-4-methylphenyl]phosphanyloctan-3-yl]-4,6-ditert-butylphenol?
The canonical SMILES for 2-[3-[2-(anilinomethyl)-4-methylphenyl]phosphanyloctan-3-yl]-4,6-ditert-butylphenol is CCCCCC(CC)(Pc1ccc(C)cc1CNc1ccccc1)c1cc(C(C)(C)C)cc(C(C)(C)C)c1O.
What is the InChIKey of 2-[3-[2-(anilinomethyl)-4-methylphenyl]phosphanyloctan-3-yl]-4,6-ditert-butylphenol?
The InChIKey is JZXNABDQPGYETL-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H52NOP/c1-10-12-16-21-36(11-2,31-24-28(34(4,5)6)23-30(33(31)38)35(7,8)9)39-32-20-19-26(3)22-27(32)25-37-29-17-14-13-15-18-29/h13-15,17-20,22-24,37-39H,10-12,16,21,25H2,1-9H3.
What are the key properties of 2-[3-[2-(anilinomethyl)-4-methylphenyl]phosphanyloctan-3-yl]-4,6-ditert-butylphenol?
2-[3-[2-(anilinomethyl)-4-methylphenyl]phosphanyloctan-3-yl]-4,6-ditert-butylphenol has a molecular weight of 545.79 g/mol, XLogP of 10.10, 11 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-(anilinomethyl)-4-methylphenyl]phosphanyloctan-3-yl]-4,6-ditert-butylphenol is sourced from PubChem (CID 89356307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).