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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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).