5-bromo-1-[(2-ethylphenyl)methyl]benzimidazol-2-amine

C16H16BrN3 — CID 64696156

IUPAC5-bromo-1-[(2-ethylphenyl)methyl]benzimidazol-2-amine
SMILESCCc1ccccc1Cn1c(N)nc2cc(Br)ccc21
InChIInChI=1S/C16H16BrN3/c1-2-11-5-3-4-6-12(11)10-20-15-8-7-13(17)9-14(15)19-16(20)18/h3-9H,2,10H2,1H3,(H2,18,19)
InChIKeyPURYOAITLRNRAP-UHFFFAOYSA-N
MW330.23 g/mol
LogP3.99
Rot. Bonds3

About 5-bromo-1-[(2-ethylphenyl)methyl]benzimidazol-2-amine

5-bromo-1-[(2-ethylphenyl)methyl]benzimidazol-2-amine (PubChem CID 64696156) has the molecular formula C16H16BrN3 and a molecular weight of 330.23 g/mol. Its IUPAC name is 5-bromo-1-[(2-ethylphenyl)methyl]benzimidazol-2-amine.

Molecular Properties

Compound Name5-bromo-1-[(2-ethylphenyl)methyl]benzimidazol-2-amine
PubChem CID64696156
Molecular FormulaC16H16BrN3
Molecular Weight330.23 g/mol
Exact Mass329.05
IUPAC Name5-bromo-1-[(2-ethylphenyl)methyl]benzimidazol-2-amine
SMILESCCc1ccccc1Cn1c(N)nc2cc(Br)ccc21
InChIInChI=1S/C16H16BrN3/c1-2-11-5-3-4-6-12(11)10-20-15-8-7-13(17)9-14(15)19-16(20)18/h3-9H,2,10H2,1H3,(H2,18,19)
InChIKeyPURYOAITLRNRAP-UHFFFAOYSA-N
XLogP3.99
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.23
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-[(2-ethylphenyl)methyl]benzimidazol-2-amine?
The IUPAC name of 5-bromo-1-[(2-ethylphenyl)methyl]benzimidazol-2-amine (CID 64696156) is 5-bromo-1-[(2-ethylphenyl)methyl]benzimidazol-2-amine.
What is the SMILES notation for 5-bromo-1-[(2-ethylphenyl)methyl]benzimidazol-2-amine?
The canonical SMILES for 5-bromo-1-[(2-ethylphenyl)methyl]benzimidazol-2-amine is CCc1ccccc1Cn1c(N)nc2cc(Br)ccc21.
What is the InChIKey of 5-bromo-1-[(2-ethylphenyl)methyl]benzimidazol-2-amine?
The InChIKey is PURYOAITLRNRAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrN3/c1-2-11-5-3-4-6-12(11)10-20-15-8-7-13(17)9-14(15)19-16(20)18/h3-9H,2,10H2,1H3,(H2,18,19).
What are the key properties of 5-bromo-1-[(2-ethylphenyl)methyl]benzimidazol-2-amine?
5-bromo-1-[(2-ethylphenyl)methyl]benzimidazol-2-amine has a molecular weight of 330.23 g/mol, XLogP of 3.99, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-[(2-ethylphenyl)methyl]benzimidazol-2-amine is sourced from PubChem (CID 64696156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).