2,6-ditert-butyl-4-[3-(3,4-dihydro-2H-quinolin-1-yl)propyliminomethyl]phenol

C27H38N2O — CID 2246101

IUPAC2,6-ditert-butyl-4-[3-(3,4-dihydro-2H-quinolin-1-yl)propyliminomethyl]phenol
SMILESCC(C)(C)c1cc(/C=N/CCCN2CCCc3ccccc32)cc(C(C)(C)C)c1O
InChIInChI=1S/C27H38N2O/c1-26(2,3)22-17-20(18-23(25(22)30)27(4,5)6)19-28-14-10-16-29-15-9-12-21-11-7-8-13-24(21)29/h7-8,11,13,17-19,30H,9-10,12,14-16H2,1-6H3/b28-19+
InChIKeyHMLIZHHYAXRSDC-TURZUDJPSA-N
MW406.61 g/mol
LogP6.25
Rot. Bonds5

About 2,6-ditert-butyl-4-[3-(3,4-dihydro-2H-quinolin-1-yl)propyliminomethyl]phenol

2,6-ditert-butyl-4-[3-(3,4-dihydro-2H-quinolin-1-yl)propyliminomethyl]phenol (PubChem CID 2246101) has the molecular formula C27H38N2O and a molecular weight of 406.61 g/mol. Its IUPAC name is 2,6-ditert-butyl-4-[3-(3,4-dihydro-2H-quinolin-1-yl)propyliminomethyl]phenol.

Molecular Properties

Compound Name2,6-ditert-butyl-4-[3-(3,4-dihydro-2H-quinolin-1-yl)propyliminomethyl]phenol
PubChem CID2246101
Molecular FormulaC27H38N2O
Molecular Weight406.61 g/mol
Exact Mass406.30
IUPAC Name2,6-ditert-butyl-4-[3-(3,4-dihydro-2H-quinolin-1-yl)propyliminomethyl]phenol
SMILESCC(C)(C)c1cc(/C=N/CCCN2CCCc3ccccc32)cc(C(C)(C)C)c1O
InChIInChI=1S/C27H38N2O/c1-26(2,3)22-17-20(18-23(25(22)30)27(4,5)6)19-28-14-10-16-29-15-9-12-21-11-7-8-13-24(21)29/h7-8,11,13,17-19,30H,9-10,12,14-16H2,1-6H3/b28-19+
InChIKeyHMLIZHHYAXRSDC-TURZUDJPSA-N
XLogP6.25
TPSA35.83 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.61
LogP ≤ 56.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 2,6-ditert-butyl-4-[3-(3,4-dihydro-2H-quinolin-1-yl)propyliminomethyl]phenol?
The IUPAC name of 2,6-ditert-butyl-4-[3-(3,4-dihydro-2H-quinolin-1-yl)propyliminomethyl]phenol (CID 2246101) is 2,6-ditert-butyl-4-[3-(3,4-dihydro-2H-quinolin-1-yl)propyliminomethyl]phenol.
What is the SMILES notation for 2,6-ditert-butyl-4-[3-(3,4-dihydro-2H-quinolin-1-yl)propyliminomethyl]phenol?
The canonical SMILES for 2,6-ditert-butyl-4-[3-(3,4-dihydro-2H-quinolin-1-yl)propyliminomethyl]phenol is CC(C)(C)c1cc(/C=N/CCCN2CCCc3ccccc32)cc(C(C)(C)C)c1O.
What is the InChIKey of 2,6-ditert-butyl-4-[3-(3,4-dihydro-2H-quinolin-1-yl)propyliminomethyl]phenol?
The InChIKey is HMLIZHHYAXRSDC-TURZUDJPSA-N. The full InChI is InChI=1S/C27H38N2O/c1-26(2,3)22-17-20(18-23(25(22)30)27(4,5)6)19-28-14-10-16-29-15-9-12-21-11-7-8-13-24(21)29/h7-8,11,13,17-19,30H,9-10,12,14-16H2,1-6H3/b28-19+.
What are the key properties of 2,6-ditert-butyl-4-[3-(3,4-dihydro-2H-quinolin-1-yl)propyliminomethyl]phenol?
2,6-ditert-butyl-4-[3-(3,4-dihydro-2H-quinolin-1-yl)propyliminomethyl]phenol has a molecular weight of 406.61 g/mol, XLogP of 6.25, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-ditert-butyl-4-[3-(3,4-dihydro-2H-quinolin-1-yl)propyliminomethyl]phenol is sourced from PubChem (CID 2246101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).