2-[(E)-(1-benzylbenzimidazol-2-yl)iminomethyl]-4-bromophenol

C21H16BrN3O — CID 135572140

IUPAC2-[(E)-(1-benzylbenzimidazol-2-yl)iminomethyl]-4-bromophenol
SMILESOc1ccc(Br)cc1/C=N/c1nc2ccccc2n1Cc1ccccc1
InChIInChI=1S/C21H16BrN3O/c22-17-10-11-20(26)16(12-17)13-23-21-24-18-8-4-5-9-19(18)25(21)14-15-6-2-1-3-7-15/h1-13,26H,14H2/b23-13+
InChIKeySYNNWQDWUMKWPZ-YDZHTSKRSA-N
MW406.28 g/mol
LogP5.30
Rot. Bonds4

About 2-[(E)-(1-benzylbenzimidazol-2-yl)iminomethyl]-4-bromophenol

2-[(E)-(1-benzylbenzimidazol-2-yl)iminomethyl]-4-bromophenol (PubChem CID 135572140) has the molecular formula C21H16BrN3O and a molecular weight of 406.28 g/mol. Its IUPAC name is 2-[(E)-(1-benzylbenzimidazol-2-yl)iminomethyl]-4-bromophenol.

Molecular Properties

Compound Name2-[(E)-(1-benzylbenzimidazol-2-yl)iminomethyl]-4-bromophenol
PubChem CID135572140
Molecular FormulaC21H16BrN3O
Molecular Weight406.28 g/mol
Exact Mass405.05
IUPAC Name2-[(E)-(1-benzylbenzimidazol-2-yl)iminomethyl]-4-bromophenol
SMILESOc1ccc(Br)cc1/C=N/c1nc2ccccc2n1Cc1ccccc1
InChIInChI=1S/C21H16BrN3O/c22-17-10-11-20(26)16(12-17)13-23-21-24-18-8-4-5-9-19(18)25(21)14-15-6-2-1-3-7-15/h1-13,26H,14H2/b23-13+
InChIKeySYNNWQDWUMKWPZ-YDZHTSKRSA-N
XLogP5.30
TPSA50.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.28
LogP ≤ 55.30
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-methyl-2-{[(1-propyl-1H-benzimidazol-2-yl)amino]methyl}phenol
CID 715143
2-[1-(2-hydroxybenzyl)-1H-benzimidazol-2-yl]phenol
CID 682797
2-[[(1-Prop-2-enylbenzimidazol-2-yl)amino]methyl]phenol
CID 890291
4-Methyl-2-[[(1-propan-2-ylbenzimidazol-2-yl)amino]methyl]phenol
CID 930436
2-(((1-(2-(piperidin-1-yl)ethyl)-1H-benzo[d]imidazol-2-yl)amino)methyl)phenol
CID 1090110
2-[[(1-Methylbenzimidazol-2-yl)amino]methyl]-6-prop-2-enylphenol
CID 889915
2-({[5-(3-bromophenyl)-1-methyl-1H-imidazol-2-yl]amino}methyl)phenol
CID 1096475
2-{[(1-methyl-1H-benzimidazol-2-yl)amino]methyl}phenol
CID 715137
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
2-[3-[(5-bromo-1H-indol-2-yl)methyl]imidazol-4-yl]phenol
CID 142619907
2-[[(1-Propan-2-ylbenzimidazol-2-yl)amino]methyl]phenol
CID 709553

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-(1-benzylbenzimidazol-2-yl)iminomethyl]-4-bromophenol?
The IUPAC name of 2-[(E)-(1-benzylbenzimidazol-2-yl)iminomethyl]-4-bromophenol (CID 135572140) is 2-[(E)-(1-benzylbenzimidazol-2-yl)iminomethyl]-4-bromophenol.
What is the SMILES notation for 2-[(E)-(1-benzylbenzimidazol-2-yl)iminomethyl]-4-bromophenol?
The canonical SMILES for 2-[(E)-(1-benzylbenzimidazol-2-yl)iminomethyl]-4-bromophenol is Oc1ccc(Br)cc1/C=N/c1nc2ccccc2n1Cc1ccccc1.
What is the InChIKey of 2-[(E)-(1-benzylbenzimidazol-2-yl)iminomethyl]-4-bromophenol?
The InChIKey is SYNNWQDWUMKWPZ-YDZHTSKRSA-N. The full InChI is InChI=1S/C21H16BrN3O/c22-17-10-11-20(26)16(12-17)13-23-21-24-18-8-4-5-9-19(18)25(21)14-15-6-2-1-3-7-15/h1-13,26H,14H2/b23-13+.
What are the key properties of 2-[(E)-(1-benzylbenzimidazol-2-yl)iminomethyl]-4-bromophenol?
2-[(E)-(1-benzylbenzimidazol-2-yl)iminomethyl]-4-bromophenol has a molecular weight of 406.28 g/mol, XLogP of 5.30, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-(1-benzylbenzimidazol-2-yl)iminomethyl]-4-bromophenol is sourced from PubChem (CID 135572140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).