4-bromo-2-[[(3-methyl-1H-benzimidazol-3-ium-2-yl)amino]methyl]phenol

C15H15BrN3O+ — CID 3569371

IUPAC4-bromo-2-[[(3-methyl-1H-benzimidazol-3-ium-2-yl)amino]methyl]phenol
SMILESC[n+]1c(NCc2cc(Br)ccc2O)[nH]c2ccccc21
InChIInChI=1S/C15H14BrN3O/c1-19-13-5-3-2-4-12(13)18-15(19)17-9-10-8-11(16)6-7-14(10)20/h2-8H,9H2,1H3,(H2,17,18,20)/p+1
InChIKeyRUGGXRCDKPHMMD-UHFFFAOYSA-O
MW333.21 g/mol
LogP3.07
Rot. Bonds3

About 4-bromo-2-[[(3-methyl-1H-benzimidazol-3-ium-2-yl)amino]methyl]phenol

4-bromo-2-[[(3-methyl-1H-benzimidazol-3-ium-2-yl)amino]methyl]phenol (PubChem CID 3569371) has the molecular formula C15H15BrN3O+ and a molecular weight of 333.21 g/mol. Its IUPAC name is 4-bromo-2-[[(3-methyl-1H-benzimidazol-3-ium-2-yl)amino]methyl]phenol.

Molecular Properties

Compound Name4-bromo-2-[[(3-methyl-1H-benzimidazol-3-ium-2-yl)amino]methyl]phenol
PubChem CID3569371
Molecular FormulaC15H15BrN3O+
Molecular Weight333.21 g/mol
Exact Mass332.04
IUPAC Name4-bromo-2-[[(3-methyl-1H-benzimidazol-3-ium-2-yl)amino]methyl]phenol
SMILESC[n+]1c(NCc2cc(Br)ccc2O)[nH]c2ccccc21
InChIInChI=1S/C15H14BrN3O/c1-19-13-5-3-2-4-12(13)18-15(19)17-9-10-8-11(16)6-7-14(10)20/h2-8H,9H2,1H3,(H2,17,18,20)/p+1
InChIKeyRUGGXRCDKPHMMD-UHFFFAOYSA-O
XLogP3.07
TPSA51.93 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.21
LogP ≤ 53.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2,4-dibromo-6-[[(3-methyl-1H-benzimidazol-3-ium-2-yl)amino]methyl]phenol
CID 1386286
4-bromo-2-[[(3-octyl-1H-benzimidazol-3-ium-2-yl)amino]methyl]phenolate
CID 3978842
4-bromo-2-[[(2-methylpropan-2-yl)oxyamino]methyl]phenol
CID 107737979
2-(3-bromophenyl)-3-methyl-1H-benzimidazol-3-ium
CID 4747151
2,4-dibromo-6-[[(3-heptyl-1H-benzimidazol-3-ium-2-yl)amino]methyl]phenolate
CID 3289087
4-bromo-2-[(3-chloro-2-methylanilino)methyl]phenol
CID 107737625
4-[(5-bromo-2-hydroxyphenyl)methylamino]benzoic acid
CID 70545209
4-bromo-2-[[[(1R)-1-(2-chlorophenyl)ethyl]amino]methyl]phenol
CID 103578117
4-bromo-2-[[(2-methoxyphenyl)methylamino]methyl]phenol
CID 45029997
2-[(5-bromo-2-methylanilino)methyl]-4-fluorophenol
CID 103947747
ethyl 3-[(5-bromo-2-hydroxyphenyl)methylamino]benzoate
CID 107737654
4-bromo-2-[[(1-ethylbenzimidazol-2-yl)amino]methyl]phenol
CID 787412

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[[(3-methyl-1H-benzimidazol-3-ium-2-yl)amino]methyl]phenol?
The IUPAC name of 4-bromo-2-[[(3-methyl-1H-benzimidazol-3-ium-2-yl)amino]methyl]phenol (CID 3569371) is 4-bromo-2-[[(3-methyl-1H-benzimidazol-3-ium-2-yl)amino]methyl]phenol.
What is the SMILES notation for 4-bromo-2-[[(3-methyl-1H-benzimidazol-3-ium-2-yl)amino]methyl]phenol?
The canonical SMILES for 4-bromo-2-[[(3-methyl-1H-benzimidazol-3-ium-2-yl)amino]methyl]phenol is C[n+]1c(NCc2cc(Br)ccc2O)[nH]c2ccccc21.
What is the InChIKey of 4-bromo-2-[[(3-methyl-1H-benzimidazol-3-ium-2-yl)amino]methyl]phenol?
The InChIKey is RUGGXRCDKPHMMD-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H14BrN3O/c1-19-13-5-3-2-4-12(13)18-15(19)17-9-10-8-11(16)6-7-14(10)20/h2-8H,9H2,1H3,(H2,17,18,20)/p+1.
What are the key properties of 4-bromo-2-[[(3-methyl-1H-benzimidazol-3-ium-2-yl)amino]methyl]phenol?
4-bromo-2-[[(3-methyl-1H-benzimidazol-3-ium-2-yl)amino]methyl]phenol has a molecular weight of 333.21 g/mol, XLogP of 3.07, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[[(3-methyl-1H-benzimidazol-3-ium-2-yl)amino]methyl]phenol is sourced from PubChem (CID 3569371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).