2-(6-bromo-4-methyl-1H-benzimidazol-2-yl)butan-1-amine

C12H16BrN3 — CID 104574111

IUPAC2-(6-bromo-4-methyl-1H-benzimidazol-2-yl)butan-1-amine
SMILESCCC(CN)c1nc2c(C)cc(Br)cc2[nH]1
InChIInChI=1S/C12H16BrN3/c1-3-8(6-14)12-15-10-5-9(13)4-7(2)11(10)16-12/h4-5,8H,3,6,14H2,1-2H3,(H,15,16)
InChIKeyNUQNGVXPSXZGBJ-UHFFFAOYSA-N
MW282.19 g/mol
LogP3.09
Rot. Bonds3

About 2-(6-bromo-4-methyl-1H-benzimidazol-2-yl)butan-1-amine

2-(6-bromo-4-methyl-1H-benzimidazol-2-yl)butan-1-amine (PubChem CID 104574111) has the molecular formula C12H16BrN3 and a molecular weight of 282.19 g/mol. Its IUPAC name is 2-(6-bromo-4-methyl-1H-benzimidazol-2-yl)butan-1-amine.

Molecular Properties

Compound Name2-(6-bromo-4-methyl-1H-benzimidazol-2-yl)butan-1-amine
PubChem CID104574111
Molecular FormulaC12H16BrN3
Molecular Weight282.19 g/mol
Exact Mass281.05
IUPAC Name2-(6-bromo-4-methyl-1H-benzimidazol-2-yl)butan-1-amine
SMILESCCC(CN)c1nc2c(C)cc(Br)cc2[nH]1
InChIInChI=1S/C12H16BrN3/c1-3-8(6-14)12-15-10-5-9(13)4-7(2)11(10)16-12/h4-5,8H,3,6,14H2,1-2H3,(H,15,16)
InChIKeyNUQNGVXPSXZGBJ-UHFFFAOYSA-N
XLogP3.09
TPSA54.70 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.19
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(6-bromo-4-methyl-1H-benzimidazol-2-yl)butan-1-amine?
The IUPAC name of 2-(6-bromo-4-methyl-1H-benzimidazol-2-yl)butan-1-amine (CID 104574111) is 2-(6-bromo-4-methyl-1H-benzimidazol-2-yl)butan-1-amine.
What is the SMILES notation for 2-(6-bromo-4-methyl-1H-benzimidazol-2-yl)butan-1-amine?
The canonical SMILES for 2-(6-bromo-4-methyl-1H-benzimidazol-2-yl)butan-1-amine is CCC(CN)c1nc2c(C)cc(Br)cc2[nH]1.
What is the InChIKey of 2-(6-bromo-4-methyl-1H-benzimidazol-2-yl)butan-1-amine?
The InChIKey is NUQNGVXPSXZGBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrN3/c1-3-8(6-14)12-15-10-5-9(13)4-7(2)11(10)16-12/h4-5,8H,3,6,14H2,1-2H3,(H,15,16).
What are the key properties of 2-(6-bromo-4-methyl-1H-benzimidazol-2-yl)butan-1-amine?
2-(6-bromo-4-methyl-1H-benzimidazol-2-yl)butan-1-amine has a molecular weight of 282.19 g/mol, XLogP of 3.09, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-bromo-4-methyl-1H-benzimidazol-2-yl)butan-1-amine is sourced from PubChem (CID 104574111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).