6-bromo-1-ethyl-N-[(3-methylimidazol-4-yl)methyl]benzimidazol-2-amine

C14H16BrN5 — CID 86794387

IUPAC6-bromo-1-ethyl-N-[(3-methylimidazol-4-yl)methyl]benzimidazol-2-amine
SMILESCCn1c(NCc2cncn2C)nc2ccc(Br)cc21
InChIInChI=1S/C14H16BrN5/c1-3-20-13-6-10(15)4-5-12(13)18-14(20)17-8-11-7-16-9-19(11)2/h4-7,9H,3,8H2,1-2H3,(H,17,18)
InChIKeyPYBNFGNHTALCJT-UHFFFAOYSA-N
MW334.22 g/mol
LogP3.16
Rot. Bonds4

About 6-bromo-1-ethyl-N-[(3-methylimidazol-4-yl)methyl]benzimidazol-2-amine

6-bromo-1-ethyl-N-[(3-methylimidazol-4-yl)methyl]benzimidazol-2-amine (PubChem CID 86794387) has the molecular formula C14H16BrN5 and a molecular weight of 334.22 g/mol. Its IUPAC name is 6-bromo-1-ethyl-N-[(3-methylimidazol-4-yl)methyl]benzimidazol-2-amine.

Molecular Properties

Compound Name6-bromo-1-ethyl-N-[(3-methylimidazol-4-yl)methyl]benzimidazol-2-amine
PubChem CID86794387
Molecular FormulaC14H16BrN5
Molecular Weight334.22 g/mol
Exact Mass333.06
IUPAC Name6-bromo-1-ethyl-N-[(3-methylimidazol-4-yl)methyl]benzimidazol-2-amine
SMILESCCn1c(NCc2cncn2C)nc2ccc(Br)cc21
InChIInChI=1S/C14H16BrN5/c1-3-20-13-6-10(15)4-5-12(13)18-14(20)17-8-11-7-16-9-19(11)2/h4-7,9H,3,8H2,1-2H3,(H,17,18)
InChIKeyPYBNFGNHTALCJT-UHFFFAOYSA-N
XLogP3.16
TPSA47.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.22
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-1-ethyl-N-[(3-methylimidazol-4-yl)methyl]benzimidazol-2-amine?
The IUPAC name of 6-bromo-1-ethyl-N-[(3-methylimidazol-4-yl)methyl]benzimidazol-2-amine (CID 86794387) is 6-bromo-1-ethyl-N-[(3-methylimidazol-4-yl)methyl]benzimidazol-2-amine.
What is the SMILES notation for 6-bromo-1-ethyl-N-[(3-methylimidazol-4-yl)methyl]benzimidazol-2-amine?
The canonical SMILES for 6-bromo-1-ethyl-N-[(3-methylimidazol-4-yl)methyl]benzimidazol-2-amine is CCn1c(NCc2cncn2C)nc2ccc(Br)cc21.
What is the InChIKey of 6-bromo-1-ethyl-N-[(3-methylimidazol-4-yl)methyl]benzimidazol-2-amine?
The InChIKey is PYBNFGNHTALCJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrN5/c1-3-20-13-6-10(15)4-5-12(13)18-14(20)17-8-11-7-16-9-19(11)2/h4-7,9H,3,8H2,1-2H3,(H,17,18).
What are the key properties of 6-bromo-1-ethyl-N-[(3-methylimidazol-4-yl)methyl]benzimidazol-2-amine?
6-bromo-1-ethyl-N-[(3-methylimidazol-4-yl)methyl]benzimidazol-2-amine has a molecular weight of 334.22 g/mol, XLogP of 3.16, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-1-ethyl-N-[(3-methylimidazol-4-yl)methyl]benzimidazol-2-amine is sourced from PubChem (CID 86794387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).