4-[[4-anilino-N-(4-methylpentan-2-yl)anilino]methyl]-2-tert-butyl-6-methylphenol

C30H40N2O — CID 59265226

IUPAC4-[[4-anilino-N-(4-methylpentan-2-yl)anilino]methyl]-2-tert-butyl-6-methylphenol
SMILESCc1cc(CN(c2ccc(Nc3ccccc3)cc2)C(C)CC(C)C)cc(C(C)(C)C)c1O
InChIInChI=1S/C30H40N2O/c1-21(2)17-23(4)32(20-24-18-22(3)29(33)28(19-24)30(5,6)7)27-15-13-26(14-16-27)31-25-11-9-8-10-12-25/h8-16,18-19,21,23,31,33H,17,20H2,1-7H3
InChIKeyLURRPJYBXDPSBC-UHFFFAOYSA-N
MW444.66 g/mol
LogP8.18
Rot. Bonds8

About 4-[[4-anilino-N-(4-methylpentan-2-yl)anilino]methyl]-2-tert-butyl-6-methylphenol

4-[[4-anilino-N-(4-methylpentan-2-yl)anilino]methyl]-2-tert-butyl-6-methylphenol (PubChem CID 59265226) has the molecular formula C30H40N2O and a molecular weight of 444.66 g/mol. Its IUPAC name is 4-[[4-anilino-N-(4-methylpentan-2-yl)anilino]methyl]-2-tert-butyl-6-methylphenol.

Molecular Properties

Compound Name4-[[4-anilino-N-(4-methylpentan-2-yl)anilino]methyl]-2-tert-butyl-6-methylphenol
PubChem CID59265226
Molecular FormulaC30H40N2O
Molecular Weight444.66 g/mol
Exact Mass444.31
IUPAC Name4-[[4-anilino-N-(4-methylpentan-2-yl)anilino]methyl]-2-tert-butyl-6-methylphenol
SMILESCc1cc(CN(c2ccc(Nc3ccccc3)cc2)C(C)CC(C)C)cc(C(C)(C)C)c1O
InChIInChI=1S/C30H40N2O/c1-21(2)17-23(4)32(20-24-18-22(3)29(33)28(19-24)30(5,6)7)27-15-13-26(14-16-27)31-25-11-9-8-10-12-25/h8-16,18-19,21,23,31,33H,17,20H2,1-7H3
InChIKeyLURRPJYBXDPSBC-UHFFFAOYSA-N
XLogP8.18
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.66
LogP ≤ 58.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-anilino-N-(4-methylpentan-2-yl)anilino]methyl]-2-tert-butyl-6-methylphenol?
The IUPAC name of 4-[[4-anilino-N-(4-methylpentan-2-yl)anilino]methyl]-2-tert-butyl-6-methylphenol (CID 59265226) is 4-[[4-anilino-N-(4-methylpentan-2-yl)anilino]methyl]-2-tert-butyl-6-methylphenol.
What is the SMILES notation for 4-[[4-anilino-N-(4-methylpentan-2-yl)anilino]methyl]-2-tert-butyl-6-methylphenol?
The canonical SMILES for 4-[[4-anilino-N-(4-methylpentan-2-yl)anilino]methyl]-2-tert-butyl-6-methylphenol is Cc1cc(CN(c2ccc(Nc3ccccc3)cc2)C(C)CC(C)C)cc(C(C)(C)C)c1O.
What is the InChIKey of 4-[[4-anilino-N-(4-methylpentan-2-yl)anilino]methyl]-2-tert-butyl-6-methylphenol?
The InChIKey is LURRPJYBXDPSBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40N2O/c1-21(2)17-23(4)32(20-24-18-22(3)29(33)28(19-24)30(5,6)7)27-15-13-26(14-16-27)31-25-11-9-8-10-12-25/h8-16,18-19,21,23,31,33H,17,20H2,1-7H3.
What are the key properties of 4-[[4-anilino-N-(4-methylpentan-2-yl)anilino]methyl]-2-tert-butyl-6-methylphenol?
4-[[4-anilino-N-(4-methylpentan-2-yl)anilino]methyl]-2-tert-butyl-6-methylphenol has a molecular weight of 444.66 g/mol, XLogP of 8.18, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-anilino-N-(4-methylpentan-2-yl)anilino]methyl]-2-tert-butyl-6-methylphenol is sourced from PubChem (CID 59265226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).