4-butyl-2-methyl-6-[(E)-pyrrol-1-yliminomethyl]phenol

C16H20N2O — CID 142095305

IUPAC4-butyl-2-methyl-6-[(E)-pyrrol-1-yliminomethyl]phenol
SMILESCCCCc1cc(C)c(O)c(/C=N/n2cccc2)c1
InChIInChI=1S/C16H20N2O/c1-3-4-7-14-10-13(2)16(19)15(11-14)12-17-18-8-5-6-9-18/h5-6,8-12,19H,3-4,7H2,1-2H3/b17-12+
InChIKeyKIPVAEPCUZZSQU-SFQUDFHCSA-N
MW256.35 g/mol
LogP3.73
Rot. Bonds5

About 4-butyl-2-methyl-6-[(E)-pyrrol-1-yliminomethyl]phenol

4-butyl-2-methyl-6-[(E)-pyrrol-1-yliminomethyl]phenol (PubChem CID 142095305) has the molecular formula C16H20N2O and a molecular weight of 256.35 g/mol. Its IUPAC name is 4-butyl-2-methyl-6-[(E)-pyrrol-1-yliminomethyl]phenol.

Molecular Properties

Compound Name4-butyl-2-methyl-6-[(E)-pyrrol-1-yliminomethyl]phenol
PubChem CID142095305
Molecular FormulaC16H20N2O
Molecular Weight256.35 g/mol
Exact Mass256.16
IUPAC Name4-butyl-2-methyl-6-[(E)-pyrrol-1-yliminomethyl]phenol
SMILESCCCCc1cc(C)c(O)c(/C=N/n2cccc2)c1
InChIInChI=1S/C16H20N2O/c1-3-4-7-14-10-13(2)16(19)15(11-14)12-17-18-8-5-6-9-18/h5-6,8-12,19H,3-4,7H2,1-2H3/b17-12+
InChIKeyKIPVAEPCUZZSQU-SFQUDFHCSA-N
XLogP3.73
TPSA37.52 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.35
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-butyl-2-methyl-6-[(E)-pyrrol-1-yliminomethyl]phenol?
The IUPAC name of 4-butyl-2-methyl-6-[(E)-pyrrol-1-yliminomethyl]phenol (CID 142095305) is 4-butyl-2-methyl-6-[(E)-pyrrol-1-yliminomethyl]phenol.
What is the SMILES notation for 4-butyl-2-methyl-6-[(E)-pyrrol-1-yliminomethyl]phenol?
The canonical SMILES for 4-butyl-2-methyl-6-[(E)-pyrrol-1-yliminomethyl]phenol is CCCCc1cc(C)c(O)c(/C=N/n2cccc2)c1.
What is the InChIKey of 4-butyl-2-methyl-6-[(E)-pyrrol-1-yliminomethyl]phenol?
The InChIKey is KIPVAEPCUZZSQU-SFQUDFHCSA-N. The full InChI is InChI=1S/C16H20N2O/c1-3-4-7-14-10-13(2)16(19)15(11-14)12-17-18-8-5-6-9-18/h5-6,8-12,19H,3-4,7H2,1-2H3/b17-12+.
What are the key properties of 4-butyl-2-methyl-6-[(E)-pyrrol-1-yliminomethyl]phenol?
4-butyl-2-methyl-6-[(E)-pyrrol-1-yliminomethyl]phenol has a molecular weight of 256.35 g/mol, XLogP of 3.73, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-2-methyl-6-[(E)-pyrrol-1-yliminomethyl]phenol is sourced from PubChem (CID 142095305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).