4-[2-(6-bromo-1H-benzimidazol-2-yl)propan-2-yl]aniline

C16H16BrN3 — CID 80554676

IUPAC4-[2-(6-bromo-1H-benzimidazol-2-yl)propan-2-yl]aniline
SMILESCC(C)(c1ccc(N)cc1)c1nc2ccc(Br)cc2[nH]1
InChIInChI=1S/C16H16BrN3/c1-16(2,10-3-6-12(18)7-4-10)15-19-13-8-5-11(17)9-14(13)20-15/h3-9H,18H2,1-2H3,(H,19,20)
InChIKeyDFANUGZJDFWNPG-UHFFFAOYSA-N
MW330.23 g/mol
LogP4.23
Rot. Bonds2

About 4-[2-(6-bromo-1H-benzimidazol-2-yl)propan-2-yl]aniline

4-[2-(6-bromo-1H-benzimidazol-2-yl)propan-2-yl]aniline (PubChem CID 80554676) has the molecular formula C16H16BrN3 and a molecular weight of 330.23 g/mol. Its IUPAC name is 4-[2-(6-bromo-1H-benzimidazol-2-yl)propan-2-yl]aniline.

Molecular Properties

Compound Name4-[2-(6-bromo-1H-benzimidazol-2-yl)propan-2-yl]aniline
PubChem CID80554676
Molecular FormulaC16H16BrN3
Molecular Weight330.23 g/mol
Exact Mass329.05
IUPAC Name4-[2-(6-bromo-1H-benzimidazol-2-yl)propan-2-yl]aniline
SMILESCC(C)(c1ccc(N)cc1)c1nc2ccc(Br)cc2[nH]1
InChIInChI=1S/C16H16BrN3/c1-16(2,10-3-6-12(18)7-4-10)15-19-13-8-5-11(17)9-14(13)20-15/h3-9H,18H2,1-2H3,(H,19,20)
InChIKeyDFANUGZJDFWNPG-UHFFFAOYSA-N
XLogP4.23
TPSA54.70 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.23
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-bromo-2-[bromo(difluoro)methyl]-1H-benzimidazole
CID 119085035
6-bromo-2-(2-methylsulfonylpropan-2-yl)-1H-benzimidazole
CID 64724549
4-[2-(4,6-dimethyl-1H-benzimidazol-2-yl)propan-2-yl]aniline
CID 82939905
4-(6-bromo-1H-benzimidazol-2-yl)-3-methoxyaniline
CID 107209077
2-(5-bromo-2-methoxyphenyl)-3H-benzimidazol-5-amine
CID 83950843
2-(4-bromo-2-methylphenyl)-3H-benzimidazol-5-amine
CID 43629943
2-(trifluoromethyl)-3H-benzimidazol-5-amine;dihydrochloride
CID 6431732
2-(trifluoromethyl)-3H-benzimidazol-5-amine chloride
CID 53347635
2-(5-bromo-2-iodophenyl)-3H-benzimidazol-5-amine
CID 114033353
2-amino-2-(6-tert-butyl-1H-benzimidazol-2-yl)propan-1-ol
CID 123261460
2-(6-bromo-1H-benzimidazol-2-yl)-4,5-difluoroaniline
CID 62866966
6-bromo-2-(1-chloroethyl)-1H-benzimidazole
CID 47003349

Frequently Asked Questions

What is the IUPAC name of 4-[2-(6-bromo-1H-benzimidazol-2-yl)propan-2-yl]aniline?
The IUPAC name of 4-[2-(6-bromo-1H-benzimidazol-2-yl)propan-2-yl]aniline (CID 80554676) is 4-[2-(6-bromo-1H-benzimidazol-2-yl)propan-2-yl]aniline.
What is the SMILES notation for 4-[2-(6-bromo-1H-benzimidazol-2-yl)propan-2-yl]aniline?
The canonical SMILES for 4-[2-(6-bromo-1H-benzimidazol-2-yl)propan-2-yl]aniline is CC(C)(c1ccc(N)cc1)c1nc2ccc(Br)cc2[nH]1.
What is the InChIKey of 4-[2-(6-bromo-1H-benzimidazol-2-yl)propan-2-yl]aniline?
The InChIKey is DFANUGZJDFWNPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrN3/c1-16(2,10-3-6-12(18)7-4-10)15-19-13-8-5-11(17)9-14(13)20-15/h3-9H,18H2,1-2H3,(H,19,20).
What are the key properties of 4-[2-(6-bromo-1H-benzimidazol-2-yl)propan-2-yl]aniline?
4-[2-(6-bromo-1H-benzimidazol-2-yl)propan-2-yl]aniline has a molecular weight of 330.23 g/mol, XLogP of 4.23, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(6-bromo-1H-benzimidazol-2-yl)propan-2-yl]aniline is sourced from PubChem (CID 80554676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).