3-[4-(6-bromo-1H-benzimidazol-2-yl)anilino]propane-1,2-diol

C16H16BrN3O2 — CID 168594918

IUPAC3-[4-(6-bromo-1H-benzimidazol-2-yl)anilino]propane-1,2-diol
SMILESOCC(O)CNc1ccc(-c2nc3ccc(Br)cc3[nH]2)cc1
InChIInChI=1S/C16H16BrN3O2/c17-11-3-6-14-15(7-11)20-16(19-14)10-1-4-12(5-2-10)18-8-13(22)9-21/h1-7,13,18,21-22H,8-9H2,(H,19,20)
InChIKeyYHTYDBWBLNCVDT-UHFFFAOYSA-N
MW362.23 g/mol
LogP2.76
Rot. Bonds5

About 3-[4-(6-bromo-1H-benzimidazol-2-yl)anilino]propane-1,2-diol

3-[4-(6-bromo-1H-benzimidazol-2-yl)anilino]propane-1,2-diol (PubChem CID 168594918) has the molecular formula C16H16BrN3O2 and a molecular weight of 362.23 g/mol. Its IUPAC name is 3-[4-(6-bromo-1H-benzimidazol-2-yl)anilino]propane-1,2-diol.

Molecular Properties

Compound Name3-[4-(6-bromo-1H-benzimidazol-2-yl)anilino]propane-1,2-diol
PubChem CID168594918
Molecular FormulaC16H16BrN3O2
Molecular Weight362.23 g/mol
Exact Mass361.04
IUPAC Name3-[4-(6-bromo-1H-benzimidazol-2-yl)anilino]propane-1,2-diol
SMILESOCC(O)CNc1ccc(-c2nc3ccc(Br)cc3[nH]2)cc1
InChIInChI=1S/C16H16BrN3O2/c17-11-3-6-14-15(7-11)20-16(19-14)10-1-4-12(5-2-10)18-8-13(22)9-21/h1-7,13,18,21-22H,8-9H2,(H,19,20)
InChIKeyYHTYDBWBLNCVDT-UHFFFAOYSA-N
XLogP2.76
TPSA81.17 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.23
LogP ≤ 52.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

1-chloro-3-[[2-(4-chlorophenyl)-3H-benzimidazol-5-yl]amino]propan-2-ol
CID 168639246
3-[(2-pyridin-2-yl-3H-benzimidazol-5-yl)amino]propane-1,2-diol
CID 168594981
2-[4-(6-bromo-1H-benzimidazol-2-yl)phenoxy]ethanol
CID 103597094
2-[4-(6-fluoro-1H-benzimidazol-2-yl)anilino]ethanol
CID 60837203
6-bromo-2-[4-(2-fluorophenyl)phenyl]-1H-benzimidazole
CID 66841439
6-bromo-2-(3-bromophenyl)-1H-benzimidazole
CID 64722123
2-(4-bromophenyl)-3H-benzimidazole-5-carbohydrazide
CID 91673674
3-(2,5-dibromoanilino)propane-1,2-diol
CID 76904670
N-(4-bromophenyl)-4-(6-methyl-1H-benzimidazol-2-yl)benzamide
CID 100578973
6-bromo-2-(3-chloro-4-fluorophenyl)-1H-benzimidazole
CID 71815925
(3S)-1-(6-bromo-1H-benzimidazol-2-yl)pentane-1,2,3,4,5-pentol
CID 163787245
3-[4-(3,5-dichlorophenyl)anilino]propane-1,2-diol
CID 168593759

Frequently Asked Questions

What is the IUPAC name of 3-[4-(6-bromo-1H-benzimidazol-2-yl)anilino]propane-1,2-diol?
The IUPAC name of 3-[4-(6-bromo-1H-benzimidazol-2-yl)anilino]propane-1,2-diol (CID 168594918) is 3-[4-(6-bromo-1H-benzimidazol-2-yl)anilino]propane-1,2-diol.
What is the SMILES notation for 3-[4-(6-bromo-1H-benzimidazol-2-yl)anilino]propane-1,2-diol?
The canonical SMILES for 3-[4-(6-bromo-1H-benzimidazol-2-yl)anilino]propane-1,2-diol is OCC(O)CNc1ccc(-c2nc3ccc(Br)cc3[nH]2)cc1.
What is the InChIKey of 3-[4-(6-bromo-1H-benzimidazol-2-yl)anilino]propane-1,2-diol?
The InChIKey is YHTYDBWBLNCVDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrN3O2/c17-11-3-6-14-15(7-11)20-16(19-14)10-1-4-12(5-2-10)18-8-13(22)9-21/h1-7,13,18,21-22H,8-9H2,(H,19,20).
What are the key properties of 3-[4-(6-bromo-1H-benzimidazol-2-yl)anilino]propane-1,2-diol?
3-[4-(6-bromo-1H-benzimidazol-2-yl)anilino]propane-1,2-diol has a molecular weight of 362.23 g/mol, XLogP of 2.76, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(6-bromo-1H-benzimidazol-2-yl)anilino]propane-1,2-diol is sourced from PubChem (CID 168594918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).