2-[[4-(4-anilinoanilino)-N-(4-methylpentan-2-yl)anilino]methyl]-4,6-ditert-butylphenol

C39H51N3O — CID 59265249

IUPAC2-[[4-(4-anilinoanilino)-N-(4-methylpentan-2-yl)anilino]methyl]-4,6-ditert-butylphenol
SMILESCC(C)CC(C)N(Cc1cc(C(C)(C)C)cc(C(C)(C)C)c1O)c1ccc(Nc2ccc(Nc3ccccc3)cc2)cc1
InChIInChI=1S/C39H51N3O/c1-27(2)23-28(3)42(26-29-24-30(38(4,5)6)25-36(37(29)43)39(7,8)9)35-21-19-34(20-22-35)41-33-17-15-32(16-18-33)40-31-13-11-10-12-14-31/h10-22,24-25,27-28,40-41,43H,23,26H2,1-9H3
InChIKeyBNIWWNBSIZGHIE-UHFFFAOYSA-N
MW577.86 g/mol
LogP10.92
Rot. Bonds10

About 2-[[4-(4-anilinoanilino)-N-(4-methylpentan-2-yl)anilino]methyl]-4,6-ditert-butylphenol

2-[[4-(4-anilinoanilino)-N-(4-methylpentan-2-yl)anilino]methyl]-4,6-ditert-butylphenol (PubChem CID 59265249) has the molecular formula C39H51N3O and a molecular weight of 577.86 g/mol. Its IUPAC name is 2-[[4-(4-anilinoanilino)-N-(4-methylpentan-2-yl)anilino]methyl]-4,6-ditert-butylphenol.

Molecular Properties

Compound Name2-[[4-(4-anilinoanilino)-N-(4-methylpentan-2-yl)anilino]methyl]-4,6-ditert-butylphenol
PubChem CID59265249
Molecular FormulaC39H51N3O
Molecular Weight577.86 g/mol
Exact Mass577.40
IUPAC Name2-[[4-(4-anilinoanilino)-N-(4-methylpentan-2-yl)anilino]methyl]-4,6-ditert-butylphenol
SMILESCC(C)CC(C)N(Cc1cc(C(C)(C)C)cc(C(C)(C)C)c1O)c1ccc(Nc2ccc(Nc3ccccc3)cc2)cc1
InChIInChI=1S/C39H51N3O/c1-27(2)23-28(3)42(26-29-24-30(38(4,5)6)25-36(37(29)43)39(7,8)9)35-21-19-34(20-22-35)41-33-17-15-32(16-18-33)40-31-13-11-10-12-14-31/h10-22,24-25,27-28,40-41,43H,23,26H2,1-9H3
InChIKeyBNIWWNBSIZGHIE-UHFFFAOYSA-N
XLogP10.92
TPSA47.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.86
LogP ≤ 510.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Analyze 2-[[4-(4-anilinoanilino)-N-(4-methylpentan-2-yl)anilino]methyl]-4,6-ditert-butylphenol with MolForge

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Related Compounds

bis(4-[(4-anilinoanilino)methyl]-2,6-ditert-butylphenol);2,4-ditert-butyl-6-[[N-(4-methylpentan-2-yl)-4-[4-(2,4,4-trimethylpentyl)anilino]anilino]methyl]phenol;bis(2,6-ditert-butyl-4-[[4-[4-(2,4,4-trimethylpentyl)anilino]anilino]methyl]phenol)
CID 160724061
4-[[4-anilino-N-(4-methylpentan-2-yl)anilino]methyl]-2-tert-butyl-6-methylphenol
CID 59265226
2-[[4-[[4-[(4-benzylphenyl)methyl]phenyl]methyl]-N-(4-methylpentan-2-yl)anilino]methyl]-4,6-ditert-butylphenol;2,4-ditert-butyl-6-[[N-(4-methylpentan-2-yl)-4-[[4-(2,4,4-trimethylpentyl)phenyl]methyl]anilino]methyl]phenol
CID 123144880
2-[[4-benzyl-N-(4-methylpentan-2-yl)anilino]methyl]-6-tert-butyl-4-methylphenol
CID 58150834
2,4-ditert-butyl-6-[[N-(4-methylpentan-2-yl)-4-[[4-(2,4,4-trimethylpentyl)phenyl]methyl]anilino]methyl]phenol
CID 58031338
2-tert-butyl-6-[[N-(4-methylpentan-2-yl)-4-[4-(2,4,4-trimethylpentyl)anilino]anilino]methyl]-4-prop-1-en-2-ylphenol
CID 89345184
4-[[4-[[4-[(4-benzylphenyl)methyl]phenyl]methyl]-N-(4-methylpentan-2-yl)anilino]methyl]-2,6-ditert-butylphenol
CID 58031325
4-[3-[[4-[4-anilino-N-(4-methylpentan-2-yl)anilino]-6-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propoxy]-1,3,5-triazin-2-yl]oxy]propyl]-2,6-ditert-butylphenol
CID 122584882
4-(4-anilinoanilino)-2,6-ditert-butylphenol
CID 14649918
4-[3-[[4,6-bis[4-anilino-N-(4-methylpentan-2-yl)anilino]-1,3,5-triazin-2-yl]oxy]propyl]-2,6-ditert-butylphenol
CID 118094946
4-N-[(3,5-ditert-butyl-4-methylphenyl)methyl]-4-N-(4-methylpentan-2-yl)-1-N-[4-(2,4,4-trimethylpentyl)phenyl]benzene-1,4-diamine
CID 71188108
2-[[bis[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]amino]methyl]-4,6-ditert-butylphenol;propan-2-ol;zirconium
CID 5241995

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-anilinoanilino)-N-(4-methylpentan-2-yl)anilino]methyl]-4,6-ditert-butylphenol?
The IUPAC name of 2-[[4-(4-anilinoanilino)-N-(4-methylpentan-2-yl)anilino]methyl]-4,6-ditert-butylphenol (CID 59265249) is 2-[[4-(4-anilinoanilino)-N-(4-methylpentan-2-yl)anilino]methyl]-4,6-ditert-butylphenol.
What is the SMILES notation for 2-[[4-(4-anilinoanilino)-N-(4-methylpentan-2-yl)anilino]methyl]-4,6-ditert-butylphenol?
The canonical SMILES for 2-[[4-(4-anilinoanilino)-N-(4-methylpentan-2-yl)anilino]methyl]-4,6-ditert-butylphenol is CC(C)CC(C)N(Cc1cc(C(C)(C)C)cc(C(C)(C)C)c1O)c1ccc(Nc2ccc(Nc3ccccc3)cc2)cc1.
What is the InChIKey of 2-[[4-(4-anilinoanilino)-N-(4-methylpentan-2-yl)anilino]methyl]-4,6-ditert-butylphenol?
The InChIKey is BNIWWNBSIZGHIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H51N3O/c1-27(2)23-28(3)42(26-29-24-30(38(4,5)6)25-36(37(29)43)39(7,8)9)35-21-19-34(20-22-35)41-33-17-15-32(16-18-33)40-31-13-11-10-12-14-31/h10-22,24-25,27-28,40-41,43H,23,26H2,1-9H3.
What are the key properties of 2-[[4-(4-anilinoanilino)-N-(4-methylpentan-2-yl)anilino]methyl]-4,6-ditert-butylphenol?
2-[[4-(4-anilinoanilino)-N-(4-methylpentan-2-yl)anilino]methyl]-4,6-ditert-butylphenol has a molecular weight of 577.86 g/mol, XLogP of 10.92, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-anilinoanilino)-N-(4-methylpentan-2-yl)anilino]methyl]-4,6-ditert-butylphenol is sourced from PubChem (CID 59265249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).