1-(4-bromophenyl)-2-(2-imino-3-methylbenzimidazol-1-yl)ethanol

C16H16BrN3O — CID 23790139

IUPAC1-(4-bromophenyl)-2-(2-imino-3-methylbenzimidazol-1-yl)ethanol
SMILES[H]/N=c1\n(C)c2ccccc2n1CC(O)c1ccc(Br)cc1
InChIInChI=1S/C16H16BrN3O/c1-19-13-4-2-3-5-14(13)20(16(19)18)10-15(21)11-6-8-12(17)9-7-11/h2-9,15,18,21H,10H2,1H3/b18-16+
InChIKeyPGRVNFHUCCNPTH-FBMGVBCBSA-N
MW346.23 g/mol
LogP2.96
Rot. Bonds3

About 1-(4-bromophenyl)-2-(2-imino-3-methylbenzimidazol-1-yl)ethanol

1-(4-bromophenyl)-2-(2-imino-3-methylbenzimidazol-1-yl)ethanol (PubChem CID 23790139) has the molecular formula C16H16BrN3O and a molecular weight of 346.23 g/mol. Its IUPAC name is 1-(4-bromophenyl)-2-(2-imino-3-methylbenzimidazol-1-yl)ethanol.

Molecular Properties

Compound Name1-(4-bromophenyl)-2-(2-imino-3-methylbenzimidazol-1-yl)ethanol
PubChem CID23790139
Molecular FormulaC16H16BrN3O
Molecular Weight346.23 g/mol
Exact Mass345.05
IUPAC Name1-(4-bromophenyl)-2-(2-imino-3-methylbenzimidazol-1-yl)ethanol
SMILES[H]/N=c1\n(C)c2ccccc2n1CC(O)c1ccc(Br)cc1
InChIInChI=1S/C16H16BrN3O/c1-19-13-4-2-3-5-14(13)20(16(19)18)10-15(21)11-6-8-12(17)9-7-11/h2-9,15,18,21H,10H2,1H3/b18-16+
InChIKeyPGRVNFHUCCNPTH-FBMGVBCBSA-N
XLogP2.96
TPSA53.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.23
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-2-(2-imino-3-methylbenzimidazol-1-yl)ethanol?
The IUPAC name of 1-(4-bromophenyl)-2-(2-imino-3-methylbenzimidazol-1-yl)ethanol (CID 23790139) is 1-(4-bromophenyl)-2-(2-imino-3-methylbenzimidazol-1-yl)ethanol.
What is the SMILES notation for 1-(4-bromophenyl)-2-(2-imino-3-methylbenzimidazol-1-yl)ethanol?
The canonical SMILES for 1-(4-bromophenyl)-2-(2-imino-3-methylbenzimidazol-1-yl)ethanol is [H]/N=c1\n(C)c2ccccc2n1CC(O)c1ccc(Br)cc1.
What is the InChIKey of 1-(4-bromophenyl)-2-(2-imino-3-methylbenzimidazol-1-yl)ethanol?
The InChIKey is PGRVNFHUCCNPTH-FBMGVBCBSA-N. The full InChI is InChI=1S/C16H16BrN3O/c1-19-13-4-2-3-5-14(13)20(16(19)18)10-15(21)11-6-8-12(17)9-7-11/h2-9,15,18,21H,10H2,1H3/b18-16+.
What are the key properties of 1-(4-bromophenyl)-2-(2-imino-3-methylbenzimidazol-1-yl)ethanol?
1-(4-bromophenyl)-2-(2-imino-3-methylbenzimidazol-1-yl)ethanol has a molecular weight of 346.23 g/mol, XLogP of 2.96, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-2-(2-imino-3-methylbenzimidazol-1-yl)ethanol is sourced from PubChem (CID 23790139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).