4-bromo-2-[[1-[2-(diethylamino)ethyl]benzimidazol-2-yl]iminomethyl]phenol

C20H23BrN4O — CID 1040136

IUPAC4-bromo-2-[[1-[2-(diethylamino)ethyl]benzimidazol-2-yl]iminomethyl]phenol
SMILESCCN(CC)CCn1c(N=Cc2cc(Br)ccc2O)nc2ccccc21
InChIInChI=1S/C20H23BrN4O/c1-3-24(4-2)11-12-25-18-8-6-5-7-17(18)23-20(25)22-14-15-13-16(21)9-10-19(15)26/h5-10,13-14,26H,3-4,11-12H2,1-2H3
InChIKeyOBFVSCJGOGOFRG-UHFFFAOYSA-N
MW415.34 g/mol
LogP4.60
Rot. Bonds7

About 4-bromo-2-[[1-[2-(diethylamino)ethyl]benzimidazol-2-yl]iminomethyl]phenol

4-bromo-2-[[1-[2-(diethylamino)ethyl]benzimidazol-2-yl]iminomethyl]phenol (PubChem CID 1040136) has the molecular formula C20H23BrN4O and a molecular weight of 415.34 g/mol. Its IUPAC name is 4-bromo-2-[[1-[2-(diethylamino)ethyl]benzimidazol-2-yl]iminomethyl]phenol.

Molecular Properties

Compound Name4-bromo-2-[[1-[2-(diethylamino)ethyl]benzimidazol-2-yl]iminomethyl]phenol
PubChem CID1040136
Molecular FormulaC20H23BrN4O
Molecular Weight415.34 g/mol
Exact Mass414.11
IUPAC Name4-bromo-2-[[1-[2-(diethylamino)ethyl]benzimidazol-2-yl]iminomethyl]phenol
SMILESCCN(CC)CCn1c(N=Cc2cc(Br)ccc2O)nc2ccccc21
InChIInChI=1S/C20H23BrN4O/c1-3-24(4-2)11-12-25-18-8-6-5-7-17(18)23-20(25)22-14-15-13-16(21)9-10-19(15)26/h5-10,13-14,26H,3-4,11-12H2,1-2H3
InChIKeyOBFVSCJGOGOFRG-UHFFFAOYSA-N
XLogP4.60
TPSA53.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.34
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 4-bromo-2-[[1-[2-(diethylamino)ethyl]benzimidazol-2-yl]iminomethyl]phenol?
The IUPAC name of 4-bromo-2-[[1-[2-(diethylamino)ethyl]benzimidazol-2-yl]iminomethyl]phenol (CID 1040136) is 4-bromo-2-[[1-[2-(diethylamino)ethyl]benzimidazol-2-yl]iminomethyl]phenol.
What is the SMILES notation for 4-bromo-2-[[1-[2-(diethylamino)ethyl]benzimidazol-2-yl]iminomethyl]phenol?
The canonical SMILES for 4-bromo-2-[[1-[2-(diethylamino)ethyl]benzimidazol-2-yl]iminomethyl]phenol is CCN(CC)CCn1c(N=Cc2cc(Br)ccc2O)nc2ccccc21.
What is the InChIKey of 4-bromo-2-[[1-[2-(diethylamino)ethyl]benzimidazol-2-yl]iminomethyl]phenol?
The InChIKey is OBFVSCJGOGOFRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23BrN4O/c1-3-24(4-2)11-12-25-18-8-6-5-7-17(18)23-20(25)22-14-15-13-16(21)9-10-19(15)26/h5-10,13-14,26H,3-4,11-12H2,1-2H3.
What are the key properties of 4-bromo-2-[[1-[2-(diethylamino)ethyl]benzimidazol-2-yl]iminomethyl]phenol?
4-bromo-2-[[1-[2-(diethylamino)ethyl]benzimidazol-2-yl]iminomethyl]phenol has a molecular weight of 415.34 g/mol, XLogP of 4.60, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[[1-[2-(diethylamino)ethyl]benzimidazol-2-yl]iminomethyl]phenol is sourced from PubChem (CID 1040136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).