2-[(5,6-dibromo-1-ethylbenzimidazol-2-yl)iminomethyl]-5-methylphenol

C17H15Br2N3O — CID 4105941

IUPAC2-[(5,6-dibromo-1-ethylbenzimidazol-2-yl)iminomethyl]-5-methylphenol
SMILESCCn1c(N=Cc2ccc(C)cc2O)nc2cc(Br)c(Br)cc21
InChIInChI=1S/C17H15Br2N3O/c1-3-22-15-8-13(19)12(18)7-14(15)21-17(22)20-9-11-5-4-10(2)6-16(11)23/h4-9,23H,3H2,1-2H3
InChIKeyPOLIJOPXLYOJFM-UHFFFAOYSA-N
MW437.14 g/mol
LogP5.35
Rot. Bonds3

About 2-[(5,6-dibromo-1-ethylbenzimidazol-2-yl)iminomethyl]-5-methylphenol

2-[(5,6-dibromo-1-ethylbenzimidazol-2-yl)iminomethyl]-5-methylphenol (PubChem CID 4105941) has the molecular formula C17H15Br2N3O and a molecular weight of 437.14 g/mol. Its IUPAC name is 2-[(5,6-dibromo-1-ethylbenzimidazol-2-yl)iminomethyl]-5-methylphenol.

Molecular Properties

Compound Name2-[(5,6-dibromo-1-ethylbenzimidazol-2-yl)iminomethyl]-5-methylphenol
PubChem CID4105941
Molecular FormulaC17H15Br2N3O
Molecular Weight437.14 g/mol
Exact Mass434.96
IUPAC Name2-[(5,6-dibromo-1-ethylbenzimidazol-2-yl)iminomethyl]-5-methylphenol
SMILESCCn1c(N=Cc2ccc(C)cc2O)nc2cc(Br)c(Br)cc21
InChIInChI=1S/C17H15Br2N3O/c1-3-22-15-8-13(19)12(18)7-14(15)21-17(22)20-9-11-5-4-10(2)6-16(11)23/h4-9,23H,3H2,1-2H3
InChIKeyPOLIJOPXLYOJFM-UHFFFAOYSA-N
XLogP5.35
TPSA50.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.14
LogP ≤ 55.35
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

4-Bromo-2-{[(1-methyl-1H-benzimidazol-2-YL)amino]methyl}phenol
CID 715151
2-{[(1-butyl-1H-benzimidazol-2-yl)amino]methyl}phenol
CID 2901315
4-bromo-2-{[(1-butyl-1H-benzimidazol-2-yl)amino]methyl}phenol
CID 2901770
2-{(E)-[(1-ethyl-1H-benzimidazol-2-yl)imino]methyl}phenol
CID 135641157
2-[(E)-(1H-3,1-benzimidazol-3-ium-1-ylimino)methyl]-4-bromophenolate
CID 135513625
Phenol, 2-(1-methyl-1H-benzimidazol-2-yl)-
CID 75202
2-[(E)-{[1-(propan-2-yl)-1H-benzimidazol-2-yl]imino}methyl]phenol
CID 135641158
2-{[(1-propyl-1H-benzimidazol-2-yl)amino]methyl}phenol
CID 715142
2,6-Dibromo-4-(2-butyl-benzoimidazol-1-ylmethyl)-phenol
CID 44309021
4-bromo-2-{[(1-ethyl-1H-benzimidazol-2-yl)amino]methyl}phenol
CID 787412
3-[(E)-2-(5-bromo-1H-benzimidazol-2-yl)vinyl]phenol
CID 44244237
2-(6-bromo-1H-benzimidazol-2-yl)phenol
CID 136118943

Frequently Asked Questions

What is the IUPAC name of 2-[(5,6-dibromo-1-ethylbenzimidazol-2-yl)iminomethyl]-5-methylphenol?
The IUPAC name of 2-[(5,6-dibromo-1-ethylbenzimidazol-2-yl)iminomethyl]-5-methylphenol (CID 4105941) is 2-[(5,6-dibromo-1-ethylbenzimidazol-2-yl)iminomethyl]-5-methylphenol.
What is the SMILES notation for 2-[(5,6-dibromo-1-ethylbenzimidazol-2-yl)iminomethyl]-5-methylphenol?
The canonical SMILES for 2-[(5,6-dibromo-1-ethylbenzimidazol-2-yl)iminomethyl]-5-methylphenol is CCn1c(N=Cc2ccc(C)cc2O)nc2cc(Br)c(Br)cc21.
What is the InChIKey of 2-[(5,6-dibromo-1-ethylbenzimidazol-2-yl)iminomethyl]-5-methylphenol?
The InChIKey is POLIJOPXLYOJFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15Br2N3O/c1-3-22-15-8-13(19)12(18)7-14(15)21-17(22)20-9-11-5-4-10(2)6-16(11)23/h4-9,23H,3H2,1-2H3.
What are the key properties of 2-[(5,6-dibromo-1-ethylbenzimidazol-2-yl)iminomethyl]-5-methylphenol?
2-[(5,6-dibromo-1-ethylbenzimidazol-2-yl)iminomethyl]-5-methylphenol has a molecular weight of 437.14 g/mol, XLogP of 5.35, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5,6-dibromo-1-ethylbenzimidazol-2-yl)iminomethyl]-5-methylphenol is sourced from PubChem (CID 4105941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).