2-amino-3-[1-(4-bromophenyl)ethyl]benzimidazole-5-carbonitrile

C16H13BrN4 — CID 104714913

IUPAC2-amino-3-[1-(4-bromophenyl)ethyl]benzimidazole-5-carbonitrile
SMILESCC(c1ccc(Br)cc1)n1c(N)nc2ccc(C#N)cc21
InChIInChI=1S/C16H13BrN4/c1-10(12-3-5-13(17)6-4-12)21-15-8-11(9-18)2-7-14(15)20-16(21)19/h2-8,10H,1H3,(H2,19,20)
InChIKeyOTOOJGJRHSMBDR-UHFFFAOYSA-N
MW341.21 g/mol
LogP3.86
Rot. Bonds2

About 2-amino-3-[1-(4-bromophenyl)ethyl]benzimidazole-5-carbonitrile

2-amino-3-[1-(4-bromophenyl)ethyl]benzimidazole-5-carbonitrile (PubChem CID 104714913) has the molecular formula C16H13BrN4 and a molecular weight of 341.21 g/mol. Its IUPAC name is 2-amino-3-[1-(4-bromophenyl)ethyl]benzimidazole-5-carbonitrile.

Molecular Properties

Compound Name2-amino-3-[1-(4-bromophenyl)ethyl]benzimidazole-5-carbonitrile
PubChem CID104714913
Molecular FormulaC16H13BrN4
Molecular Weight341.21 g/mol
Exact Mass340.03
IUPAC Name2-amino-3-[1-(4-bromophenyl)ethyl]benzimidazole-5-carbonitrile
SMILESCC(c1ccc(Br)cc1)n1c(N)nc2ccc(C#N)cc21
InChIInChI=1S/C16H13BrN4/c1-10(12-3-5-13(17)6-4-12)21-15-8-11(9-18)2-7-14(15)20-16(21)19/h2-8,10H,1H3,(H2,19,20)
InChIKeyOTOOJGJRHSMBDR-UHFFFAOYSA-N
XLogP3.86
TPSA67.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.21
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-3-[1-(4-fluorophenyl)ethyl]benzimidazole-5-carbonitrile
CID 104714906
2-amino-3-(2-methylpentan-3-yl)benzimidazole-5-carbonitrile
CID 113444535
2-amino-3-hexan-2-ylbenzimidazole-5-carbonitrile
CID 104714994
2-amino-3-hexan-3-ylbenzimidazole-5-carbonitrile
CID 104714989
2-amino-3-(1-morpholin-4-ylpropan-2-yl)benzimidazole-5-carbonitrile
CID 104714905
2-amino-3-(3-methylbutyl)benzimidazole-5-carbonitrile
CID 104714701
2-amino-3-(5-bromo-2-fluorophenyl)benzimidazole-5-carbonitrile
CID 104714844
6-bromo-1-(1-thiophen-2-ylethyl)benzimidazol-2-amine
CID 65347412
2-amino-3-(5-methylhexyl)benzimidazole-5-carbonitrile
CID 104715156
2-amino-3-(2-ethoxypropyl)benzimidazole-5-carbonitrile
CID 113477805
5,6-dimethyl-1-(1-phenylethyl)benzimidazol-2-amine
CID 82359041
1-(3,3-dimethylbutan-2-yl)-6-(2-phenylethynyl)benzimidazol-2-amine
CID 66868796

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[1-(4-bromophenyl)ethyl]benzimidazole-5-carbonitrile?
The IUPAC name of 2-amino-3-[1-(4-bromophenyl)ethyl]benzimidazole-5-carbonitrile (CID 104714913) is 2-amino-3-[1-(4-bromophenyl)ethyl]benzimidazole-5-carbonitrile.
What is the SMILES notation for 2-amino-3-[1-(4-bromophenyl)ethyl]benzimidazole-5-carbonitrile?
The canonical SMILES for 2-amino-3-[1-(4-bromophenyl)ethyl]benzimidazole-5-carbonitrile is CC(c1ccc(Br)cc1)n1c(N)nc2ccc(C#N)cc21.
What is the InChIKey of 2-amino-3-[1-(4-bromophenyl)ethyl]benzimidazole-5-carbonitrile?
The InChIKey is OTOOJGJRHSMBDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrN4/c1-10(12-3-5-13(17)6-4-12)21-15-8-11(9-18)2-7-14(15)20-16(21)19/h2-8,10H,1H3,(H2,19,20).
What are the key properties of 2-amino-3-[1-(4-bromophenyl)ethyl]benzimidazole-5-carbonitrile?
2-amino-3-[1-(4-bromophenyl)ethyl]benzimidazole-5-carbonitrile has a molecular weight of 341.21 g/mol, XLogP of 3.86, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[1-(4-bromophenyl)ethyl]benzimidazole-5-carbonitrile is sourced from PubChem (CID 104714913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).