2,4-dibromo-6-[[(3-methyl-1H-benzimidazol-3-ium-2-yl)amino]methyl]phenol

C15H14Br2N3O+ — CID 1386286

IUPAC2,4-dibromo-6-[[(3-methyl-1H-benzimidazol-3-ium-2-yl)amino]methyl]phenol
SMILESC[n+]1c(NCc2cc(Br)cc(Br)c2O)[nH]c2ccccc21
InChIInChI=1S/C15H13Br2N3O/c1-20-13-5-3-2-4-12(13)19-15(20)18-8-9-6-10(16)7-11(17)14(9)21/h2-7H,8H2,1H3,(H2,18,19,21)/p+1
InChIKeySWSKEIMKVZKDSR-UHFFFAOYSA-O
MW412.11 g/mol
LogP3.84
Rot. Bonds3

About 2,4-dibromo-6-[[(3-methyl-1H-benzimidazol-3-ium-2-yl)amino]methyl]phenol

2,4-dibromo-6-[[(3-methyl-1H-benzimidazol-3-ium-2-yl)amino]methyl]phenol (PubChem CID 1386286) has the molecular formula C15H14Br2N3O+ and a molecular weight of 412.11 g/mol. Its IUPAC name is 2,4-dibromo-6-[[(3-methyl-1H-benzimidazol-3-ium-2-yl)amino]methyl]phenol.

Molecular Properties

Compound Name2,4-dibromo-6-[[(3-methyl-1H-benzimidazol-3-ium-2-yl)amino]methyl]phenol
PubChem CID1386286
Molecular FormulaC15H14Br2N3O+
Molecular Weight412.11 g/mol
Exact Mass409.95
IUPAC Name2,4-dibromo-6-[[(3-methyl-1H-benzimidazol-3-ium-2-yl)amino]methyl]phenol
SMILESC[n+]1c(NCc2cc(Br)cc(Br)c2O)[nH]c2ccccc21
InChIInChI=1S/C15H13Br2N3O/c1-20-13-5-3-2-4-12(13)19-15(20)18-8-9-6-10(16)7-11(17)14(9)21/h2-7H,8H2,1H3,(H2,18,19,21)/p+1
InChIKeySWSKEIMKVZKDSR-UHFFFAOYSA-O
XLogP3.84
TPSA51.93 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.11
LogP ≤ 53.84
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

4-bromo-2-[[(3-methyl-1H-benzimidazol-3-ium-2-yl)amino]methyl]phenol
CID 3569371
2,4-dibromo-6-[[(3-heptyl-1H-benzimidazol-3-ium-2-yl)amino]methyl]phenolate
CID 3289087
2,4-dibromo-6-[(2,3-dimethylanilino)methyl]phenol
CID 126128843
2,4-dibromo-6-[(3-chloro-2-methylanilino)methyl]phenol
CID 126119657
4-bromo-2-[[(3-octyl-1H-benzimidazol-3-ium-2-yl)amino]methyl]phenolate
CID 3978842
2,4-dibromo-6-[(5-chloro-2-methylanilino)methyl]phenol
CID 126121269
2,4-dibromo-6-[(2-methylsulfanylethylamino)methyl]phenol
CID 115904465
2-[(2,4,6-tribromoanilino)methyl]phenol
CID 28991854
2,4-dibromo-6-[[(1-butylbenzimidazol-2-yl)amino]methyl]phenol
CID 3736134
2-[[(3-ethyl-1H-benzimidazol-3-ium-2-yl)amino]methyl]-4-methylphenolate
CID 3928293
3-[(3,5-dibromo-2-hydroxyphenyl)methylamino]butanenitrile
CID 104586880
2-[[(3-hexadecyl-1H-benzimidazol-3-ium-2-yl)amino]methyl]phenolate
CID 3657265

Frequently Asked Questions

What is the IUPAC name of 2,4-dibromo-6-[[(3-methyl-1H-benzimidazol-3-ium-2-yl)amino]methyl]phenol?
The IUPAC name of 2,4-dibromo-6-[[(3-methyl-1H-benzimidazol-3-ium-2-yl)amino]methyl]phenol (CID 1386286) is 2,4-dibromo-6-[[(3-methyl-1H-benzimidazol-3-ium-2-yl)amino]methyl]phenol.
What is the SMILES notation for 2,4-dibromo-6-[[(3-methyl-1H-benzimidazol-3-ium-2-yl)amino]methyl]phenol?
The canonical SMILES for 2,4-dibromo-6-[[(3-methyl-1H-benzimidazol-3-ium-2-yl)amino]methyl]phenol is C[n+]1c(NCc2cc(Br)cc(Br)c2O)[nH]c2ccccc21.
What is the InChIKey of 2,4-dibromo-6-[[(3-methyl-1H-benzimidazol-3-ium-2-yl)amino]methyl]phenol?
The InChIKey is SWSKEIMKVZKDSR-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H13Br2N3O/c1-20-13-5-3-2-4-12(13)19-15(20)18-8-9-6-10(16)7-11(17)14(9)21/h2-7H,8H2,1H3,(H2,18,19,21)/p+1.
What are the key properties of 2,4-dibromo-6-[[(3-methyl-1H-benzimidazol-3-ium-2-yl)amino]methyl]phenol?
2,4-dibromo-6-[[(3-methyl-1H-benzimidazol-3-ium-2-yl)amino]methyl]phenol has a molecular weight of 412.11 g/mol, XLogP of 3.84, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dibromo-6-[[(3-methyl-1H-benzimidazol-3-ium-2-yl)amino]methyl]phenol is sourced from PubChem (CID 1386286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).