3,4-dibromo-6-methoxy-2-[(2-pyrrolidin-1-ylphenyl)iminomethyl]phenol

C18H18Br2N2O2 — CID 1278264

IUPAC3,4-dibromo-6-methoxy-2-[(2-pyrrolidin-1-ylphenyl)iminomethyl]phenol
SMILESCOc1cc(Br)c(Br)c(/C=N/c2ccccc2N2CCCC2)c1O
InChIInChI=1S/C18H18Br2N2O2/c1-24-16-10-13(19)17(20)12(18(16)23)11-21-14-6-2-3-7-15(14)22-8-4-5-9-22/h2-3,6-7,10-11,23H,4-5,8-9H2,1H3/b21-11+
InChIKeyRLHCOINSQQKMAY-SRZZPIQSSA-N
MW454.16 g/mol
LogP5.28
Rot. Bonds4

About 3,4-dibromo-6-methoxy-2-[(2-pyrrolidin-1-ylphenyl)iminomethyl]phenol

3,4-dibromo-6-methoxy-2-[(2-pyrrolidin-1-ylphenyl)iminomethyl]phenol (PubChem CID 1278264) has the molecular formula C18H18Br2N2O2 and a molecular weight of 454.16 g/mol. Its IUPAC name is 3,4-dibromo-6-methoxy-2-[(2-pyrrolidin-1-ylphenyl)iminomethyl]phenol.

Molecular Properties

Compound Name3,4-dibromo-6-methoxy-2-[(2-pyrrolidin-1-ylphenyl)iminomethyl]phenol
PubChem CID1278264
Molecular FormulaC18H18Br2N2O2
Molecular Weight454.16 g/mol
Exact Mass451.97
IUPAC Name3,4-dibromo-6-methoxy-2-[(2-pyrrolidin-1-ylphenyl)iminomethyl]phenol
SMILESCOc1cc(Br)c(Br)c(/C=N/c2ccccc2N2CCCC2)c1O
InChIInChI=1S/C18H18Br2N2O2/c1-24-16-10-13(19)17(20)12(18(16)23)11-21-14-6-2-3-7-15(14)22-8-4-5-9-22/h2-3,6-7,10-11,23H,4-5,8-9H2,1H3/b21-11+
InChIKeyRLHCOINSQQKMAY-SRZZPIQSSA-N
XLogP5.28
TPSA45.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.16
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[(1E)-2-(5,6-dibromo-3-ethoxy-2-hydroxyphenyl)-1-azavinyl]-3-hydrobenzimidaz ol-2-one
CID 1128774
5-[(1E)-2-(5,6-dibromo-2-hydroxy-3-methoxyphenyl)-1-azavinyl]-3-hydrobenzimida zol-2-one
CID 4600415
N-{4-[(2,3-Dibromo-5-ethoxy-6-hydroxy-benzylidene)-amino]-phenyl}-acetamide
CID 1138293
3,4-Dibromo-2-[(E)-[(4-fluorophenyl)imino]methyl]-6-methoxyphenol
CID 4588797
4-Bromo-2-methoxy-6-[(phenylimino)methyl]benzenol
CID 1478232
4-Bromo-2-{[(3-bromophenyl)imino]methyl}-6-methoxybenzenol
CID 1377793
3,4-dibromo-6-ethoxy-2-[(E)-{[2-(piperidin-1-yl)-5-(trifluoromethyl)phenyl]imino}methyl]phenol
CID 1613774
3,4-dibromo-6-methoxy-2-[(E)-{[2-(pyrrolidin-1-yl)-5-(trifluoromethyl)phenyl]imino}methyl]phenol
CID 1619532
4-Bromo-2-methoxy-6-[[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]iminomethyl]phenol
CID 3467831
4-Bromo-2-ethoxy-6-[[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]iminomethyl]phenol
CID 3468160
3,4-Dibromo-6-ethoxy-2-[[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]iminomethyl]phenol
CID 3468168
3,4-Dibromo-6-methoxy-2-[[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]iminomethyl]phenol
CID 3468169

Frequently Asked Questions

What is the IUPAC name of 3,4-dibromo-6-methoxy-2-[(2-pyrrolidin-1-ylphenyl)iminomethyl]phenol?
The IUPAC name of 3,4-dibromo-6-methoxy-2-[(2-pyrrolidin-1-ylphenyl)iminomethyl]phenol (CID 1278264) is 3,4-dibromo-6-methoxy-2-[(2-pyrrolidin-1-ylphenyl)iminomethyl]phenol.
What is the SMILES notation for 3,4-dibromo-6-methoxy-2-[(2-pyrrolidin-1-ylphenyl)iminomethyl]phenol?
The canonical SMILES for 3,4-dibromo-6-methoxy-2-[(2-pyrrolidin-1-ylphenyl)iminomethyl]phenol is COc1cc(Br)c(Br)c(/C=N/c2ccccc2N2CCCC2)c1O.
What is the InChIKey of 3,4-dibromo-6-methoxy-2-[(2-pyrrolidin-1-ylphenyl)iminomethyl]phenol?
The InChIKey is RLHCOINSQQKMAY-SRZZPIQSSA-N. The full InChI is InChI=1S/C18H18Br2N2O2/c1-24-16-10-13(19)17(20)12(18(16)23)11-21-14-6-2-3-7-15(14)22-8-4-5-9-22/h2-3,6-7,10-11,23H,4-5,8-9H2,1H3/b21-11+.
What are the key properties of 3,4-dibromo-6-methoxy-2-[(2-pyrrolidin-1-ylphenyl)iminomethyl]phenol?
3,4-dibromo-6-methoxy-2-[(2-pyrrolidin-1-ylphenyl)iminomethyl]phenol has a molecular weight of 454.16 g/mol, XLogP of 5.28, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dibromo-6-methoxy-2-[(2-pyrrolidin-1-ylphenyl)iminomethyl]phenol is sourced from PubChem (CID 1278264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).