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

C31H41NO — CID 58150834

IUPAC2-[[4-benzyl-N-(4-methylpentan-2-yl)anilino]methyl]-6-tert-butyl-4-methylphenol
SMILESCc1cc(CN(c2ccc(Cc3ccccc3)cc2)C(C)CC(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C31H41NO/c1-22(2)17-24(4)32(21-27-18-23(3)19-29(30(27)33)31(5,6)7)28-15-13-26(14-16-28)20-25-11-9-8-10-12-25/h8-16,18-19,22,24,33H,17,20-21H2,1-7H3
InChIKeyZZAOZZUGVNCSFU-UHFFFAOYSA-N
MW443.68 g/mol
LogP8.03
Rot. Bonds8

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

2-[[4-benzyl-N-(4-methylpentan-2-yl)anilino]methyl]-6-tert-butyl-4-methylphenol (PubChem CID 58150834) has the molecular formula C31H41NO and a molecular weight of 443.68 g/mol. Its IUPAC name is 2-[[4-benzyl-N-(4-methylpentan-2-yl)anilino]methyl]-6-tert-butyl-4-methylphenol.

Molecular Properties

Compound Name2-[[4-benzyl-N-(4-methylpentan-2-yl)anilino]methyl]-6-tert-butyl-4-methylphenol
PubChem CID58150834
Molecular FormulaC31H41NO
Molecular Weight443.68 g/mol
Exact Mass443.32
IUPAC Name2-[[4-benzyl-N-(4-methylpentan-2-yl)anilino]methyl]-6-tert-butyl-4-methylphenol
SMILESCc1cc(CN(c2ccc(Cc3ccccc3)cc2)C(C)CC(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C31H41NO/c1-22(2)17-24(4)32(21-27-18-23(3)19-29(30(27)33)31(5,6)7)28-15-13-26(14-16-28)20-25-11-9-8-10-12-25/h8-16,18-19,22,24,33H,17,20-21H2,1-7H3
InChIKeyZZAOZZUGVNCSFU-UHFFFAOYSA-N
XLogP8.03
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.68
LogP ≤ 58.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

4-[[4-[[4-[(4-benzylphenyl)methyl]phenyl]methyl]-N-(4-methylpentan-2-yl)anilino]methyl]-2,6-ditert-butylphenol
CID 58031325
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-ditert-butyl-6-[[N-(4-methylpentan-2-yl)-4-[[4-(2,4,4-trimethylpentyl)phenyl]methyl]anilino]methyl]phenol
CID 58031338
2-[[4-(4-anilinoanilino)-N-(4-methylpentan-2-yl)anilino]methyl]-4,6-ditert-butylphenol
CID 59265249
4-[[4-anilino-N-(4-methylpentan-2-yl)anilino]methyl]-2-tert-butyl-6-methylphenol
CID 59265226
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
2-tert-butyl-4-[[N-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-4-[[4-[[4-[[4-(2,4,4-trimethylpentyl)phenyl]methyl]phenyl]methyl]phenyl]methyl]anilino]methyl]-6-methylphenol;2,6-ditert-butyl-4-[[N-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-4-[[4-[[4-[[4-(2,4,4-trimethylpentyl)phenyl]methyl]phenyl]methyl]phenyl]methyl]anilino]methyl]phenol;2,6-ditert-butyl-4-[[N-(4-methylpentan-2-yl)-4-[[4-(2,4,4-trimethylpentyl)phenyl]methyl]anilino]methyl]phenol;2,6-ditert-butyl-4-[[N-(4-methylpentan-2-yl)-4-[[4-[[4-(2,4,4-trimethylpentyl)phenyl]methyl]phenyl]methyl]anilino]methyl]phenol;2,6-ditert-butyl-4-[[N-(4-methylpentan-2-yl)-4-[[4-[[4-[[4-(2,4,4-trimethylpentyl)phenyl]methyl]phenyl]methyl]phenyl]methyl]anilino]methyl]phenol
CID 158531711
4-[[4-benzyl-N-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]anilino]methyl]-2-tert-butyl-6-propan-2-ylphenol;4-[[4-benzyl-N-(4-methylpentan-2-yl)anilino]methyl]-2,6-ditert-butylphenol;4-[[4-[[4-[(4-benzylphenyl)methyl]phenyl]methyl]anilino]methyl]-2,6-ditert-butylphenol;4-[[4-[[4-[(4-benzylphenyl)methyl]phenyl]methyl]-N-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]anilino]methyl]-2-tert-butyl-6-propan-2-ylphenol;2,6-ditert-butyl-4-[[4-[[4-(2,4,4-trimethylpentyl)phenyl]methyl]anilino]methyl]phenol
CID 157129217
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-benzyl-2-[1-(5-benzyl-3-tert-butyl-2-hydroxyphenyl)butyl]-6-tert-butylphenol
CID 71368019
4-[2-(4-benzylphenyl)ethyl]-2,6-ditert-butylphenol
CID 149334289
2-tert-butyl-6-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-4-methylphenol
CID 3480834

Frequently Asked Questions

What is the IUPAC name of 2-[[4-benzyl-N-(4-methylpentan-2-yl)anilino]methyl]-6-tert-butyl-4-methylphenol?
The IUPAC name of 2-[[4-benzyl-N-(4-methylpentan-2-yl)anilino]methyl]-6-tert-butyl-4-methylphenol (CID 58150834) is 2-[[4-benzyl-N-(4-methylpentan-2-yl)anilino]methyl]-6-tert-butyl-4-methylphenol.
What is the SMILES notation for 2-[[4-benzyl-N-(4-methylpentan-2-yl)anilino]methyl]-6-tert-butyl-4-methylphenol?
The canonical SMILES for 2-[[4-benzyl-N-(4-methylpentan-2-yl)anilino]methyl]-6-tert-butyl-4-methylphenol is Cc1cc(CN(c2ccc(Cc3ccccc3)cc2)C(C)CC(C)C)c(O)c(C(C)(C)C)c1.
What is the InChIKey of 2-[[4-benzyl-N-(4-methylpentan-2-yl)anilino]methyl]-6-tert-butyl-4-methylphenol?
The InChIKey is ZZAOZZUGVNCSFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41NO/c1-22(2)17-24(4)32(21-27-18-23(3)19-29(30(27)33)31(5,6)7)28-15-13-26(14-16-28)20-25-11-9-8-10-12-25/h8-16,18-19,22,24,33H,17,20-21H2,1-7H3.
What are the key properties of 2-[[4-benzyl-N-(4-methylpentan-2-yl)anilino]methyl]-6-tert-butyl-4-methylphenol?
2-[[4-benzyl-N-(4-methylpentan-2-yl)anilino]methyl]-6-tert-butyl-4-methylphenol has a molecular weight of 443.68 g/mol, XLogP of 8.03, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-benzyl-N-(4-methylpentan-2-yl)anilino]methyl]-6-tert-butyl-4-methylphenol is sourced from PubChem (CID 58150834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).