2-[2-[[2-hydroxy-5-(3-methylbutyl)phenyl]methylideneamino]ethyliminomethyl]-4-(3-methylbutyl)phenol

C26H36N2O2 — CID 137122372

IUPAC2-[2-[[2-hydroxy-5-(3-methylbutyl)phenyl]methylideneamino]ethyliminomethyl]-4-(3-methylbutyl)phenol
SMILESCC(C)CCc1ccc(O)c(/C=N/CC/N=C/c2cc(CCC(C)C)ccc2O)c1
InChIInChI=1S/C26H36N2O2/c1-19(2)5-7-21-9-11-25(29)23(15-21)17-27-13-14-28-18-24-16-22(8-6-20(3)4)10-12-26(24)30/h9-12,15-20,29-30H,5-8,13-14H2,1-4H3/b27-17+,28-18+
InChIKeyJIEBTXBVAGSWGD-XUIWWLCJSA-N
MW408.59 g/mol
LogP5.81
Rot. Bonds11

About 2-[2-[[2-hydroxy-5-(3-methylbutyl)phenyl]methylideneamino]ethyliminomethyl]-4-(3-methylbutyl)phenol

2-[2-[[2-hydroxy-5-(3-methylbutyl)phenyl]methylideneamino]ethyliminomethyl]-4-(3-methylbutyl)phenol (PubChem CID 137122372) has the molecular formula C26H36N2O2 and a molecular weight of 408.59 g/mol. Its IUPAC name is 2-[2-[[2-hydroxy-5-(3-methylbutyl)phenyl]methylideneamino]ethyliminomethyl]-4-(3-methylbutyl)phenol.

Molecular Properties

Compound Name2-[2-[[2-hydroxy-5-(3-methylbutyl)phenyl]methylideneamino]ethyliminomethyl]-4-(3-methylbutyl)phenol
PubChem CID137122372
Molecular FormulaC26H36N2O2
Molecular Weight408.59 g/mol
Exact Mass408.28
IUPAC Name2-[2-[[2-hydroxy-5-(3-methylbutyl)phenyl]methylideneamino]ethyliminomethyl]-4-(3-methylbutyl)phenol
SMILESCC(C)CCc1ccc(O)c(/C=N/CC/N=C/c2cc(CCC(C)C)ccc2O)c1
InChIInChI=1S/C26H36N2O2/c1-19(2)5-7-21-9-11-25(29)23(15-21)17-27-13-14-28-18-24-16-22(8-6-20(3)4)10-12-26(24)30/h9-12,15-20,29-30H,5-8,13-14H2,1-4H3/b27-17+,28-18+
InChIKeyJIEBTXBVAGSWGD-XUIWWLCJSA-N
XLogP5.81
TPSA65.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.59
LogP ≤ 55.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[2-hydroxy-5-(3-methylbutyl)phenyl]methylideneamino]ethyliminomethyl]-4-(3-methylbutyl)phenol?
The IUPAC name of 2-[2-[[2-hydroxy-5-(3-methylbutyl)phenyl]methylideneamino]ethyliminomethyl]-4-(3-methylbutyl)phenol (CID 137122372) is 2-[2-[[2-hydroxy-5-(3-methylbutyl)phenyl]methylideneamino]ethyliminomethyl]-4-(3-methylbutyl)phenol.
What is the SMILES notation for 2-[2-[[2-hydroxy-5-(3-methylbutyl)phenyl]methylideneamino]ethyliminomethyl]-4-(3-methylbutyl)phenol?
The canonical SMILES for 2-[2-[[2-hydroxy-5-(3-methylbutyl)phenyl]methylideneamino]ethyliminomethyl]-4-(3-methylbutyl)phenol is CC(C)CCc1ccc(O)c(/C=N/CC/N=C/c2cc(CCC(C)C)ccc2O)c1.
What is the InChIKey of 2-[2-[[2-hydroxy-5-(3-methylbutyl)phenyl]methylideneamino]ethyliminomethyl]-4-(3-methylbutyl)phenol?
The InChIKey is JIEBTXBVAGSWGD-XUIWWLCJSA-N. The full InChI is InChI=1S/C26H36N2O2/c1-19(2)5-7-21-9-11-25(29)23(15-21)17-27-13-14-28-18-24-16-22(8-6-20(3)4)10-12-26(24)30/h9-12,15-20,29-30H,5-8,13-14H2,1-4H3/b27-17+,28-18+.
What are the key properties of 2-[2-[[2-hydroxy-5-(3-methylbutyl)phenyl]methylideneamino]ethyliminomethyl]-4-(3-methylbutyl)phenol?
2-[2-[[2-hydroxy-5-(3-methylbutyl)phenyl]methylideneamino]ethyliminomethyl]-4-(3-methylbutyl)phenol has a molecular weight of 408.59 g/mol, XLogP of 5.81, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[2-hydroxy-5-(3-methylbutyl)phenyl]methylideneamino]ethyliminomethyl]-4-(3-methylbutyl)phenol is sourced from PubChem (CID 137122372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).