2,4-ditert-butyl-6-[[1-[(3,5-dibromophenyl)methyl]pyrrolidin-2-yl]methyliminomethyl]phenol

C27H36Br2N2O — CID 136927889

IUPAC2,4-ditert-butyl-6-[[1-[(3,5-dibromophenyl)methyl]pyrrolidin-2-yl]methyliminomethyl]phenol
SMILESCC(C)(C)c1cc(/C=N/CC2CCCN2Cc2cc(Br)cc(Br)c2)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C27H36Br2N2O/c1-26(2,3)20-12-19(25(32)24(13-20)27(4,5)6)15-30-16-23-8-7-9-31(23)17-18-10-21(28)14-22(29)11-18/h10-15,23,32H,7-9,16-17H2,1-6H3/b30-15+
InChIKeyOPTSMYHBRIHPIQ-FJEPWZHXSA-N
MW564.41 g/mol
LogP7.60
Rot. Bonds5

About 2,4-ditert-butyl-6-[[1-[(3,5-dibromophenyl)methyl]pyrrolidin-2-yl]methyliminomethyl]phenol

2,4-ditert-butyl-6-[[1-[(3,5-dibromophenyl)methyl]pyrrolidin-2-yl]methyliminomethyl]phenol (PubChem CID 136927889) has the molecular formula C27H36Br2N2O and a molecular weight of 564.41 g/mol. Its IUPAC name is 2,4-ditert-butyl-6-[[1-[(3,5-dibromophenyl)methyl]pyrrolidin-2-yl]methyliminomethyl]phenol.

Molecular Properties

Compound Name2,4-ditert-butyl-6-[[1-[(3,5-dibromophenyl)methyl]pyrrolidin-2-yl]methyliminomethyl]phenol
PubChem CID136927889
Molecular FormulaC27H36Br2N2O
Molecular Weight564.41 g/mol
Exact Mass562.12
IUPAC Name2,4-ditert-butyl-6-[[1-[(3,5-dibromophenyl)methyl]pyrrolidin-2-yl]methyliminomethyl]phenol
SMILESCC(C)(C)c1cc(/C=N/CC2CCCN2Cc2cc(Br)cc(Br)c2)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C27H36Br2N2O/c1-26(2,3)20-12-19(25(32)24(13-20)27(4,5)6)15-30-16-23-8-7-9-31(23)17-18-10-21(28)14-22(29)11-18/h10-15,23,32H,7-9,16-17H2,1-6H3/b30-15+
InChIKeyOPTSMYHBRIHPIQ-FJEPWZHXSA-N
XLogP7.60
TPSA35.83 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.41
LogP ≤ 57.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,4-ditert-butyl-6-[[1-[(2-hydroxy-3,5-diiodophenyl)methyl]pyrrolidin-2-yl]methyliminomethyl]phenol
CID 136672856
2,4-ditert-butyl-6-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]phenol
CID 40501486
2,4-ditert-butyl-6-[[(1R,2R)-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]phenol;manganese(3+)
CID 137305952
CID 173215314
CID 173215314
2-tert-butyl-4-[[10-[[3-tert-butyl-5-[[(1S,2S)-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]-4-hydroxyphenyl]methyl]-1,7-dioxa-4,10-diazacyclododec-4-yl]methyl]-6-[[(1S,2S)-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]phenol
CID 137083028
2,4-ditert-butyl-6-[[(1S,2S)-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]phenol;nickel
CID 137139639
cobalt(3+);2,4-ditert-butyl-6-[[(1R,2R)-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]phenol;triiodide
CID 173086543
2-(2-aminoethyliminomethyl)-4,6-ditert-butylphenol;cobalt
CID 175001067
2,6-ditert-butyl-4-[[(2S)-2-methylpiperidin-1-yl]methyl]phenol
CID 7444975
2,4-ditert-butyl-6-[[(3,5-ditert-butyl-2-hydroxyphenyl)methyl-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]amino]methyl]phenol
CID 139171103
[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]aluminum(2+)
CID 173083776
2,4-ditert-butyl-6-[[(1S,2R,4S,5R)-5-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-2-bicyclo[2.2.2]octanyl]iminomethyl]phenol
CID 136745931

Frequently Asked Questions

What is the IUPAC name of 2,4-ditert-butyl-6-[[1-[(3,5-dibromophenyl)methyl]pyrrolidin-2-yl]methyliminomethyl]phenol?
The IUPAC name of 2,4-ditert-butyl-6-[[1-[(3,5-dibromophenyl)methyl]pyrrolidin-2-yl]methyliminomethyl]phenol (CID 136927889) is 2,4-ditert-butyl-6-[[1-[(3,5-dibromophenyl)methyl]pyrrolidin-2-yl]methyliminomethyl]phenol.
What is the SMILES notation for 2,4-ditert-butyl-6-[[1-[(3,5-dibromophenyl)methyl]pyrrolidin-2-yl]methyliminomethyl]phenol?
The canonical SMILES for 2,4-ditert-butyl-6-[[1-[(3,5-dibromophenyl)methyl]pyrrolidin-2-yl]methyliminomethyl]phenol is CC(C)(C)c1cc(/C=N/CC2CCCN2Cc2cc(Br)cc(Br)c2)c(O)c(C(C)(C)C)c1.
What is the InChIKey of 2,4-ditert-butyl-6-[[1-[(3,5-dibromophenyl)methyl]pyrrolidin-2-yl]methyliminomethyl]phenol?
The InChIKey is OPTSMYHBRIHPIQ-FJEPWZHXSA-N. The full InChI is InChI=1S/C27H36Br2N2O/c1-26(2,3)20-12-19(25(32)24(13-20)27(4,5)6)15-30-16-23-8-7-9-31(23)17-18-10-21(28)14-22(29)11-18/h10-15,23,32H,7-9,16-17H2,1-6H3/b30-15+.
What are the key properties of 2,4-ditert-butyl-6-[[1-[(3,5-dibromophenyl)methyl]pyrrolidin-2-yl]methyliminomethyl]phenol?
2,4-ditert-butyl-6-[[1-[(3,5-dibromophenyl)methyl]pyrrolidin-2-yl]methyliminomethyl]phenol has a molecular weight of 564.41 g/mol, XLogP of 7.60, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-ditert-butyl-6-[[1-[(3,5-dibromophenyl)methyl]pyrrolidin-2-yl]methyliminomethyl]phenol is sourced from PubChem (CID 136927889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).