2-tert-butyl-6-[[(3-tert-butyl-2-hydroxy-5-propylphenyl)methylideneamino]methyliminomethyl]-4-propylphenol

C29H42N2O2 — CID 137103949

IUPAC2-tert-butyl-6-[[(3-tert-butyl-2-hydroxy-5-propylphenyl)methylideneamino]methyliminomethyl]-4-propylphenol
SMILESCCCc1cc(C=NCN=Cc2cc(CCC)cc(C(C)(C)C)c2O)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C29H42N2O2/c1-9-11-20-13-22(26(32)24(15-20)28(3,4)5)17-30-19-31-18-23-14-21(12-10-2)16-25(27(23)33)29(6,7)8/h13-18,32-33H,9-12,19H2,1-8H3
InChIKeyMADXGESGRAWRFN-UHFFFAOYSA-N
MW450.67 g/mol
LogP7.09
Rot. Bonds8

About 2-tert-butyl-6-[[(3-tert-butyl-2-hydroxy-5-propylphenyl)methylideneamino]methyliminomethyl]-4-propylphenol

2-tert-butyl-6-[[(3-tert-butyl-2-hydroxy-5-propylphenyl)methylideneamino]methyliminomethyl]-4-propylphenol (PubChem CID 137103949) has the molecular formula C29H42N2O2 and a molecular weight of 450.67 g/mol. Its IUPAC name is 2-tert-butyl-6-[[(3-tert-butyl-2-hydroxy-5-propylphenyl)methylideneamino]methyliminomethyl]-4-propylphenol.

Molecular Properties

Compound Name2-tert-butyl-6-[[(3-tert-butyl-2-hydroxy-5-propylphenyl)methylideneamino]methyliminomethyl]-4-propylphenol
PubChem CID137103949
Molecular FormulaC29H42N2O2
Molecular Weight450.67 g/mol
Exact Mass450.32
IUPAC Name2-tert-butyl-6-[[(3-tert-butyl-2-hydroxy-5-propylphenyl)methylideneamino]methyliminomethyl]-4-propylphenol
SMILESCCCc1cc(C=NCN=Cc2cc(CCC)cc(C(C)(C)C)c2O)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C29H42N2O2/c1-9-11-20-13-22(26(32)24(15-20)28(3,4)5)17-30-19-31-18-23-14-21(12-10-2)16-25(27(23)33)29(6,7)8/h13-18,32-33H,9-12,19H2,1-8H3
InChIKeyMADXGESGRAWRFN-UHFFFAOYSA-N
XLogP7.09
TPSA65.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.67
LogP ≤ 57.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4-butyl-2-tert-butyl-6-[3-[(5-butyl-3-tert-butyl-2-hydroxyphenyl)methylideneamino]propyliminomethyl]phenol
CID 137167260
2-tert-butyl-6-[[3-[(3-tert-butyl-2-hydroxy-5-propylphenyl)methylideneamino]naphthalen-2-yl]iminomethyl]-4-propylphenol
CID 137156216
2-tert-butyl-6-[2-[[3-tert-butyl-2-hydroxy-5-(3-methylbutyl)phenyl]methylideneamino]ethyliminomethyl]-4-(3-methylbutyl)phenol
CID 137148529
4-butan-2-yl-2-[[(5-butan-2-yl-3-tert-butyl-2-hydroxyphenyl)methylideneamino]methyliminomethyl]-6-tert-butylphenol
CID 137091614
4-butyl-2-tert-butyl-6-[[2-[(5-butyl-3-tert-butyl-2-hydroxyphenyl)methylideneamino]cyclopentyl]iminomethyl]phenol
CID 137079191
2,6-ditert-butyl-4-propylphenol;methyl formate
CID 145003703
2-tert-butyl-6-[3-[[3-tert-butyl-2-hydroxy-5-(2-methylpropyl)phenyl]methylideneamino]propyliminomethyl]-4-(2-methylpropyl)phenol
CID 137069343
bis(2-tert-butyl-4-octyl-6-(propan-2-yliminomethyl)phenol);dichlorozirconium
CID 177212002
2-tert-butyl-6-[[1-[(3-tert-butyl-2-hydroxy-5-propylphenyl)methylideneamino]-2-bicyclo[2.2.1]heptanyl]iminomethyl]-4-propylphenol
CID 137076418
4-butyl-2,6-ditert-butylphenol
CID 158079570
2-tert-butyl-6-[2-[(3-tert-butyl-2-hydroxy-5-iodophenyl)methylideneamino]ethyliminomethyl]-4-iodophenol
CID 136835032
CID 173215314
CID 173215314

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-6-[[(3-tert-butyl-2-hydroxy-5-propylphenyl)methylideneamino]methyliminomethyl]-4-propylphenol?
The IUPAC name of 2-tert-butyl-6-[[(3-tert-butyl-2-hydroxy-5-propylphenyl)methylideneamino]methyliminomethyl]-4-propylphenol (CID 137103949) is 2-tert-butyl-6-[[(3-tert-butyl-2-hydroxy-5-propylphenyl)methylideneamino]methyliminomethyl]-4-propylphenol.
What is the SMILES notation for 2-tert-butyl-6-[[(3-tert-butyl-2-hydroxy-5-propylphenyl)methylideneamino]methyliminomethyl]-4-propylphenol?
The canonical SMILES for 2-tert-butyl-6-[[(3-tert-butyl-2-hydroxy-5-propylphenyl)methylideneamino]methyliminomethyl]-4-propylphenol is CCCc1cc(C=NCN=Cc2cc(CCC)cc(C(C)(C)C)c2O)c(O)c(C(C)(C)C)c1.
What is the InChIKey of 2-tert-butyl-6-[[(3-tert-butyl-2-hydroxy-5-propylphenyl)methylideneamino]methyliminomethyl]-4-propylphenol?
The InChIKey is MADXGESGRAWRFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42N2O2/c1-9-11-20-13-22(26(32)24(15-20)28(3,4)5)17-30-19-31-18-23-14-21(12-10-2)16-25(27(23)33)29(6,7)8/h13-18,32-33H,9-12,19H2,1-8H3.
What are the key properties of 2-tert-butyl-6-[[(3-tert-butyl-2-hydroxy-5-propylphenyl)methylideneamino]methyliminomethyl]-4-propylphenol?
2-tert-butyl-6-[[(3-tert-butyl-2-hydroxy-5-propylphenyl)methylideneamino]methyliminomethyl]-4-propylphenol has a molecular weight of 450.67 g/mol, XLogP of 7.09, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-6-[[(3-tert-butyl-2-hydroxy-5-propylphenyl)methylideneamino]methyliminomethyl]-4-propylphenol is sourced from PubChem (CID 137103949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).