4-bromo-2-[[(1-methylbenzimidazol-2-yl)amino]methyl]phenol

C15H14BrN3O — CID 715151

IUPAC4-bromo-2-[[(1-methylbenzimidazol-2-yl)amino]methyl]phenol
SMILESCn1c(NCc2cc(Br)ccc2O)nc2ccccc21
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/h2-8,20H,9H2,1H3,(H,17,18)
InChIKeySWQBUISJAVRRGD-UHFFFAOYSA-N
MW332.20 g/mol
LogP3.65
Rot. Bonds3

About 4-bromo-2-[[(1-methylbenzimidazol-2-yl)amino]methyl]phenol

4-bromo-2-[[(1-methylbenzimidazol-2-yl)amino]methyl]phenol (PubChem CID 715151) has the molecular formula C15H14BrN3O and a molecular weight of 332.20 g/mol. Its IUPAC name is 4-bromo-2-[[(1-methylbenzimidazol-2-yl)amino]methyl]phenol.

Molecular Properties

Compound Name4-bromo-2-[[(1-methylbenzimidazol-2-yl)amino]methyl]phenol
PubChem CID715151
Molecular FormulaC15H14BrN3O
Molecular Weight332.20 g/mol
Exact Mass331.03
IUPAC Name4-bromo-2-[[(1-methylbenzimidazol-2-yl)amino]methyl]phenol
SMILESCn1c(NCc2cc(Br)ccc2O)nc2ccccc21
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/h2-8,20H,9H2,1H3,(H,17,18)
InChIKeySWQBUISJAVRRGD-UHFFFAOYSA-N
XLogP3.65
TPSA50.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.20
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-bromo-2-[[(1-methylbenzimidazol-2-yl)amino]methyl]phenol 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

Cra-9334
CID 447510
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-[(1H-benzimidazol-2-ylamino)methyl]-4-methylphenol
CID 787402
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-isopropyl-1H-benzimidazol-5-yl)amino]methyl}phenol
CID 6621322
2-{[(1-methyl-1H-benzimidazol-2-yl)amino]methyl}phenol
CID 715137
2-{[(1-butyl-1H-benzimidazol-2-yl)amino]methyl}phenol
CID 2901315

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[[(1-methylbenzimidazol-2-yl)amino]methyl]phenol?
The IUPAC name of 4-bromo-2-[[(1-methylbenzimidazol-2-yl)amino]methyl]phenol (CID 715151) is 4-bromo-2-[[(1-methylbenzimidazol-2-yl)amino]methyl]phenol.
What is the SMILES notation for 4-bromo-2-[[(1-methylbenzimidazol-2-yl)amino]methyl]phenol?
The canonical SMILES for 4-bromo-2-[[(1-methylbenzimidazol-2-yl)amino]methyl]phenol is Cn1c(NCc2cc(Br)ccc2O)nc2ccccc21.
What is the InChIKey of 4-bromo-2-[[(1-methylbenzimidazol-2-yl)amino]methyl]phenol?
The InChIKey is SWQBUISJAVRRGD-UHFFFAOYSA-N. 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/h2-8,20H,9H2,1H3,(H,17,18).
What are the key properties of 4-bromo-2-[[(1-methylbenzimidazol-2-yl)amino]methyl]phenol?
4-bromo-2-[[(1-methylbenzimidazol-2-yl)amino]methyl]phenol has a molecular weight of 332.20 g/mol, XLogP of 3.65, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[[(1-methylbenzimidazol-2-yl)amino]methyl]phenol is sourced from PubChem (CID 715151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).