2-[[(6-fluoro-1H-benzimidazol-2-yl)methyl-methylamino]methyl]-4-methylphenol

C17H18FN3O — CID 50962600

IUPAC2-[[(6-fluoro-1H-benzimidazol-2-yl)methyl-methylamino]methyl]-4-methylphenol
SMILESCc1ccc(O)c(CN(C)Cc2nc3ccc(F)cc3[nH]2)c1
InChIInChI=1S/C17H18FN3O/c1-11-3-6-16(22)12(7-11)9-21(2)10-17-19-14-5-4-13(18)8-15(14)20-17/h3-8,22H,9-10H2,1-2H3,(H,19,20)
InChIKeyKKHVJSJZXDYQRF-UHFFFAOYSA-N
MW299.35 g/mol
LogP3.35
Rot. Bonds4

About 2-[[(6-fluoro-1H-benzimidazol-2-yl)methyl-methylamino]methyl]-4-methylphenol

2-[[(6-fluoro-1H-benzimidazol-2-yl)methyl-methylamino]methyl]-4-methylphenol (PubChem CID 50962600) has the molecular formula C17H18FN3O and a molecular weight of 299.35 g/mol. Its IUPAC name is 2-[[(6-fluoro-1H-benzimidazol-2-yl)methyl-methylamino]methyl]-4-methylphenol.

Molecular Properties

Compound Name2-[[(6-fluoro-1H-benzimidazol-2-yl)methyl-methylamino]methyl]-4-methylphenol
PubChem CID50962600
Molecular FormulaC17H18FN3O
Molecular Weight299.35 g/mol
Exact Mass299.14
IUPAC Name2-[[(6-fluoro-1H-benzimidazol-2-yl)methyl-methylamino]methyl]-4-methylphenol
SMILESCc1ccc(O)c(CN(C)Cc2nc3ccc(F)cc3[nH]2)c1
InChIInChI=1S/C17H18FN3O/c1-11-3-6-16(22)12(7-11)9-21(2)10-17-19-14-5-4-13(18)8-15(14)20-17/h3-8,22H,9-10H2,1-2H3,(H,19,20)
InChIKeyKKHVJSJZXDYQRF-UHFFFAOYSA-N
XLogP3.35
TPSA52.15 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Desmethylastemizole
CID 155805
2-(4,5-diphenyl-1H-imidazol-2-yl)-Phenol
CID 314542
2-(5,6-Dimethyl-2-benzimidazolyl)phenol
CID 246546
2-(2-methoxyphenyl)-1H-benzimidazole
CID 759420
2-(2'-Hydroxyphenyl)benzimidazole
CID 18075
2-(2-hydroxy-(1,1'-biphenyl)-3-yl)-1H-1,3-benzodiazole-5-carboximidamide
CID 1504
Cra_1144
CID 1506
Cra-9334
CID 447510
4-methyl-2-{[(1-propyl-1H-benzimidazol-2-yl)amino]methyl}phenol
CID 715143
3-(1H-Benzoimidazol-2-yl)-phenol
CID 763204
({3-[3-(5-carbamimidoyl-1H-1,3-benzodiazol-2-yl)-2-hydroxyphenyl]-4-hydroxyphenyl}methyl)urea
CID 135528873
2-{5-[amino(iminiumyl)methyl]-6-fluoro-1H-1,3-benzodiazol-2-yl}-6-phenylbenzen-1-olate
CID 135559082

Frequently Asked Questions

What is the IUPAC name of 2-[[(6-fluoro-1H-benzimidazol-2-yl)methyl-methylamino]methyl]-4-methylphenol?
The IUPAC name of 2-[[(6-fluoro-1H-benzimidazol-2-yl)methyl-methylamino]methyl]-4-methylphenol (CID 50962600) is 2-[[(6-fluoro-1H-benzimidazol-2-yl)methyl-methylamino]methyl]-4-methylphenol.
What is the SMILES notation for 2-[[(6-fluoro-1H-benzimidazol-2-yl)methyl-methylamino]methyl]-4-methylphenol?
The canonical SMILES for 2-[[(6-fluoro-1H-benzimidazol-2-yl)methyl-methylamino]methyl]-4-methylphenol is Cc1ccc(O)c(CN(C)Cc2nc3ccc(F)cc3[nH]2)c1.
What is the InChIKey of 2-[[(6-fluoro-1H-benzimidazol-2-yl)methyl-methylamino]methyl]-4-methylphenol?
The InChIKey is KKHVJSJZXDYQRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FN3O/c1-11-3-6-16(22)12(7-11)9-21(2)10-17-19-14-5-4-13(18)8-15(14)20-17/h3-8,22H,9-10H2,1-2H3,(H,19,20).
What are the key properties of 2-[[(6-fluoro-1H-benzimidazol-2-yl)methyl-methylamino]methyl]-4-methylphenol?
2-[[(6-fluoro-1H-benzimidazol-2-yl)methyl-methylamino]methyl]-4-methylphenol has a molecular weight of 299.35 g/mol, XLogP of 3.35, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(6-fluoro-1H-benzimidazol-2-yl)methyl-methylamino]methyl]-4-methylphenol is sourced from PubChem (CID 50962600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).