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

C12H16BrN3 — CID 104574246

IUPAC4-(6-bromo-4-methyl-1H-benzimidazol-2-yl)butan-1-amine
SMILESCc1cc(Br)cc2[nH]c(CCCCN)nc12
InChIInChI=1S/C12H16BrN3/c1-8-6-9(13)7-10-12(8)16-11(15-10)4-2-3-5-14/h6-7H,2-5,14H2,1H3,(H,15,16)
InChIKeyQSZGAQLQBBEQML-UHFFFAOYSA-N
MW282.19 g/mol
LogP2.92
Rot. Bonds4

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

4-(6-bromo-4-methyl-1H-benzimidazol-2-yl)butan-1-amine (PubChem CID 104574246) has the molecular formula C12H16BrN3 and a molecular weight of 282.19 g/mol. Its IUPAC name is 4-(6-bromo-4-methyl-1H-benzimidazol-2-yl)butan-1-amine.

Molecular Properties

Compound Name4-(6-bromo-4-methyl-1H-benzimidazol-2-yl)butan-1-amine
PubChem CID104574246
Molecular FormulaC12H16BrN3
Molecular Weight282.19 g/mol
Exact Mass281.05
IUPAC Name4-(6-bromo-4-methyl-1H-benzimidazol-2-yl)butan-1-amine
SMILESCc1cc(Br)cc2[nH]c(CCCCN)nc12
InChIInChI=1S/C12H16BrN3/c1-8-6-9(13)7-10-12(8)16-11(15-10)4-2-3-5-14/h6-7H,2-5,14H2,1H3,(H,15,16)
InChIKeyQSZGAQLQBBEQML-UHFFFAOYSA-N
XLogP2.92
TPSA54.70 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.19
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-(6-bromo-4-methyl-1H-benzimidazol-2-yl)-N-methylpropan-1-amine
CID 104574138
3-[2-(6-bromo-4-methyl-1H-benzimidazol-2-yl)ethyl]-4-methylpentan-1-amine
CID 104574108
6-bromo-2-(3,3-dimethylbutyl)-4-methyl-1H-benzimidazole
CID 114212796
6-bromo-4-methyl-2-(2-methylsulfanylethyl)-1H-benzimidazole
CID 104574519
6-bromo-4-methyl-2-(2-propoxyethyl)-1H-benzimidazole
CID 104574604
1-(6-bromo-4-methyl-1H-benzimidazol-2-yl)-3-methylbutan-2-amine
CID 113428425
N-[2-(6-bromo-4-methyl-1H-benzimidazol-2-yl)ethyl]cyclopropanamine
CID 84644091
6-bromo-4-methyl-2-(2-pyridin-2-ylethyl)-1H-benzimidazole
CID 104574434
[1-[(6-bromo-4-methyl-1H-benzimidazol-2-yl)methyl]cyclobutyl]methanamine
CID 104574289
6-bromo-4-methyl-2-(2,3,3-trimethylbutyl)-1H-benzimidazole
CID 113428442
2-(6-bromo-4-methyl-1H-benzimidazol-2-yl)butan-1-amine
CID 104574111
6-bromo-2-[(3-fluorophenyl)methyl]-4-methyl-1H-benzimidazole
CID 104574451

Frequently Asked Questions

What is the IUPAC name of 4-(6-bromo-4-methyl-1H-benzimidazol-2-yl)butan-1-amine?
The IUPAC name of 4-(6-bromo-4-methyl-1H-benzimidazol-2-yl)butan-1-amine (CID 104574246) is 4-(6-bromo-4-methyl-1H-benzimidazol-2-yl)butan-1-amine.
What is the SMILES notation for 4-(6-bromo-4-methyl-1H-benzimidazol-2-yl)butan-1-amine?
The canonical SMILES for 4-(6-bromo-4-methyl-1H-benzimidazol-2-yl)butan-1-amine is Cc1cc(Br)cc2[nH]c(CCCCN)nc12.
What is the InChIKey of 4-(6-bromo-4-methyl-1H-benzimidazol-2-yl)butan-1-amine?
The InChIKey is QSZGAQLQBBEQML-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrN3/c1-8-6-9(13)7-10-12(8)16-11(15-10)4-2-3-5-14/h6-7H,2-5,14H2,1H3,(H,15,16).
What are the key properties of 4-(6-bromo-4-methyl-1H-benzimidazol-2-yl)butan-1-amine?
4-(6-bromo-4-methyl-1H-benzimidazol-2-yl)butan-1-amine has a molecular weight of 282.19 g/mol, XLogP of 2.92, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-bromo-4-methyl-1H-benzimidazol-2-yl)butan-1-amine is sourced from PubChem (CID 104574246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).