2-[(1H-benzimidazol-2-ylamino)methyl]-4-bromophenol

C14H12BrN3O — CID 715148

IUPAC2-[(1H-benzimidazol-2-ylamino)methyl]-4-bromophenol
SMILESOc1ccc(Br)cc1CNc1nc2ccccc2[nH]1
InChIInChI=1S/C14H12BrN3O/c15-10-5-6-13(19)9(7-10)8-16-14-17-11-3-1-2-4-12(11)18-14/h1-7,19H,8H2,(H2,16,17,18)
InChIKeyCRRYESIQBMIMNT-UHFFFAOYSA-N
MW318.17 g/mol
LogP3.64
Rot. Bonds3

About 2-[(1H-benzimidazol-2-ylamino)methyl]-4-bromophenol

2-[(1H-benzimidazol-2-ylamino)methyl]-4-bromophenol (PubChem CID 715148) has the molecular formula C14H12BrN3O and a molecular weight of 318.17 g/mol. Its IUPAC name is 2-[(1H-benzimidazol-2-ylamino)methyl]-4-bromophenol.

Molecular Properties

Compound Name2-[(1H-benzimidazol-2-ylamino)methyl]-4-bromophenol
PubChem CID715148
Molecular FormulaC14H12BrN3O
Molecular Weight318.17 g/mol
Exact Mass317.02
IUPAC Name2-[(1H-benzimidazol-2-ylamino)methyl]-4-bromophenol
SMILESOc1ccc(Br)cc1CNc1nc2ccccc2[nH]1
InChIInChI=1S/C14H12BrN3O/c15-10-5-6-13(19)9(7-10)8-16-14-17-11-3-1-2-4-12(11)18-14/h1-7,19H,8H2,(H2,16,17,18)
InChIKeyCRRYESIQBMIMNT-UHFFFAOYSA-N
XLogP3.64
TPSA60.94 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.17
LogP ≤ 53.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[(1H-benzimidazol-2-ylamino)methyl]-4-bromophenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(5,6-Dimethyl-2-benzimidazolyl)phenol
CID 246546
2-(2'-Hydroxyphenyl)benzimidazole
CID 18075
Cra_1144
CID 1506
Cra-9334
CID 447510
3-(1H-Benzoimidazol-2-yl)-phenol
CID 763204
2-[(1H-Benzimidazol-2-yl)sulfanyl]-N'-[(3-bromo-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]propanehydrazide
CID 5031329
Cra_1802
CID 447502
2-[[(1-Prop-2-enylbenzimidazol-2-yl)amino]methyl]phenol
CID 890291
2-(((1-(2-(piperidin-1-yl)ethyl)-1H-benzo[d]imidazol-2-yl)amino)methyl)phenol
CID 1090110
2-[(1H-benzimidazol-2-ylamino)methyl]-4-chlorophenol
CID 787413
(E)-2-(1H-Benzo[d]imidazol-2-ylthio)-N'-(5-bromo-2-hydroxybenzylidene)propanehydrazide
CID 135496218
2-(2-hydroxy-phenyl)-3H-benzoimidazole-5-carboxamidine
CID 1505

Frequently Asked Questions

What is the IUPAC name of 2-[(1H-benzimidazol-2-ylamino)methyl]-4-bromophenol?
The IUPAC name of 2-[(1H-benzimidazol-2-ylamino)methyl]-4-bromophenol (CID 715148) is 2-[(1H-benzimidazol-2-ylamino)methyl]-4-bromophenol.
What is the SMILES notation for 2-[(1H-benzimidazol-2-ylamino)methyl]-4-bromophenol?
The canonical SMILES for 2-[(1H-benzimidazol-2-ylamino)methyl]-4-bromophenol is Oc1ccc(Br)cc1CNc1nc2ccccc2[nH]1.
What is the InChIKey of 2-[(1H-benzimidazol-2-ylamino)methyl]-4-bromophenol?
The InChIKey is CRRYESIQBMIMNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrN3O/c15-10-5-6-13(19)9(7-10)8-16-14-17-11-3-1-2-4-12(11)18-14/h1-7,19H,8H2,(H2,16,17,18).
What are the key properties of 2-[(1H-benzimidazol-2-ylamino)methyl]-4-bromophenol?
2-[(1H-benzimidazol-2-ylamino)methyl]-4-bromophenol has a molecular weight of 318.17 g/mol, XLogP of 3.64, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1H-benzimidazol-2-ylamino)methyl]-4-bromophenol is sourced from PubChem (CID 715148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).