2-[3-[[2-hydroxy-3-methyl-5-(3-methylbutyl)phenyl]methylideneamino]propyliminomethyl]-6-methyl-4-(3-methylbutyl)phenol

C29H42N2O2 — CID 137061127

About 2-[3-[[2-hydroxy-3-methyl-5-(3-methylbutyl)phenyl]methylideneamino]propyliminomethyl]-6-methyl-4-(3-methylbutyl)phenol

2-[3-[[2-hydroxy-3-methyl-5-(3-methylbutyl)phenyl]methylideneamino]propyliminomethyl]-6-methyl-4-(3-methylbutyl)phenol (PubChem CID 137061127) has the molecular formula C29H42N2O2 and a molecular weight of 450.67 g/mol. Its IUPAC name is 2-[3-[[2-hydroxy-3-methyl-5-(3-methylbutyl)phenyl]methylideneamino]propyliminomethyl]-6-methyl-4-(3-methylbutyl)phenol.

Molecular Properties

• Compound Name: 2-[3-[[2-hydroxy-3-methyl-5-(3-methylbutyl)phenyl]methylideneamino]propyliminomethyl]-6-methyl-4-(3-methylbutyl)phenol
• PubChem CID: 137061127
• Molecular Formula: C29H42N2O2
• Molecular Weight: 450.67 g/mol
• Exact Mass: 450.32
• IUPAC Name: 2-[3-[[2-hydroxy-3-methyl-5-(3-methylbutyl)phenyl]methylideneamino]propyliminomethyl]-6-methyl-4-(3-methylbutyl)phenol
• SMILES: Cc1cc(CCC(C)C)cc(/C=N/CCC/N=C/c2cc(CCC(C)C)cc(C)c2O)c1O
• InChI: InChI=1S/C29H42N2O2/c1-20(2)8-10-24-14-22(5)28(32)26(16-24)18-30-12-7-13-31-19-27-17-25(11-9-21(3)4)15-23(6)29(27)33/h14-21,32-33H,7-13H2,1-6H3/b30-18+,31-19+
• InChIKey: QCALWDBRCBSTIK-GFTXTJKWSA-N
• XLogP: 6.82
• TPSA: 65.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	450.67
LogP ≤ 5	6.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[2-hydroxy-3-methyl-5-(3-methylbutyl)phenyl]methylideneamino]propyliminomethyl]-6-methyl-4-(3-methylbutyl)phenol?

The IUPAC name of 2-[3-[[2-hydroxy-3-methyl-5-(3-methylbutyl)phenyl]methylideneamino]propyliminomethyl]-6-methyl-4-(3-methylbutyl)phenol (CID 137061127) is 2-[3-[[2-hydroxy-3-methyl-5-(3-methylbutyl)phenyl]methylideneamino]propyliminomethyl]-6-methyl-4-(3-methylbutyl)phenol.

What is the SMILES notation for 2-[3-[[2-hydroxy-3-methyl-5-(3-methylbutyl)phenyl]methylideneamino]propyliminomethyl]-6-methyl-4-(3-methylbutyl)phenol?

The canonical SMILES for 2-[3-[[2-hydroxy-3-methyl-5-(3-methylbutyl)phenyl]methylideneamino]propyliminomethyl]-6-methyl-4-(3-methylbutyl)phenol is Cc1cc(CCC(C)C)cc(/C=N/CCC/N=C/c2cc(CCC(C)C)cc(C)c2O)c1O.

What is the InChIKey of 2-[3-[[2-hydroxy-3-methyl-5-(3-methylbutyl)phenyl]methylideneamino]propyliminomethyl]-6-methyl-4-(3-methylbutyl)phenol?

The InChIKey is QCALWDBRCBSTIK-GFTXTJKWSA-N. The full InChI is InChI=1S/C29H42N2O2/c1-20(2)8-10-24-14-22(5)28(32)26(16-24)18-30-12-7-13-31-19-27-17-25(11-9-21(3)4)15-23(6)29(27)33/h14-21,32-33H,7-13H2,1-6H3/b30-18+,31-19+.

What are the key properties of 2-[3-[[2-hydroxy-3-methyl-5-(3-methylbutyl)phenyl]methylideneamino]propyliminomethyl]-6-methyl-4-(3-methylbutyl)phenol?

2-[3-[[2-hydroxy-3-methyl-5-(3-methylbutyl)phenyl]methylideneamino]propyliminomethyl]-6-methyl-4-(3-methylbutyl)phenol has a molecular weight of 450.67 g/mol, XLogP of 6.82, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[[2-hydroxy-3-methyl-5-(3-methylbutyl)phenyl]methylideneamino]propyliminomethyl]-6-methyl-4-(3-methylbutyl)phenol is sourced from PubChem (CID 137061127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).