2-bromo-6-(1-propan-2-ylbenzimidazol-2-yl)aniline

C16H16BrN3 — CID 63112784

IUPAC2-bromo-6-(1-propan-2-ylbenzimidazol-2-yl)aniline
SMILESCC(C)n1c(-c2cccc(Br)c2N)nc2ccccc21
InChIInChI=1S/C16H16BrN3/c1-10(2)20-14-9-4-3-8-13(14)19-16(20)11-6-5-7-12(17)15(11)18/h3-10H,18H2,1-2H3
InChIKeyKNKLRTGCMSGRRJ-UHFFFAOYSA-N
MW330.23 g/mol
LogP4.63
Rot. Bonds2

About 2-bromo-6-(1-propan-2-ylbenzimidazol-2-yl)aniline

2-bromo-6-(1-propan-2-ylbenzimidazol-2-yl)aniline (PubChem CID 63112784) has the molecular formula C16H16BrN3 and a molecular weight of 330.23 g/mol. Its IUPAC name is 2-bromo-6-(1-propan-2-ylbenzimidazol-2-yl)aniline.

Molecular Properties

Compound Name2-bromo-6-(1-propan-2-ylbenzimidazol-2-yl)aniline
PubChem CID63112784
Molecular FormulaC16H16BrN3
Molecular Weight330.23 g/mol
Exact Mass329.05
IUPAC Name2-bromo-6-(1-propan-2-ylbenzimidazol-2-yl)aniline
SMILESCC(C)n1c(-c2cccc(Br)c2N)nc2ccccc21
InChIInChI=1S/C16H16BrN3/c1-10(2)20-14-9-4-3-8-13(14)19-16(20)11-6-5-7-12(17)15(11)18/h3-10H,18H2,1-2H3
InChIKeyKNKLRTGCMSGRRJ-UHFFFAOYSA-N
XLogP4.63
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.23
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-bromo-6-(1-propan-2-ylbenzimidazol-2-yl)aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-(1-propan-2-ylbenzimidazol-2-yl)aniline?
The IUPAC name of 2-bromo-6-(1-propan-2-ylbenzimidazol-2-yl)aniline (CID 63112784) is 2-bromo-6-(1-propan-2-ylbenzimidazol-2-yl)aniline.
What is the SMILES notation for 2-bromo-6-(1-propan-2-ylbenzimidazol-2-yl)aniline?
The canonical SMILES for 2-bromo-6-(1-propan-2-ylbenzimidazol-2-yl)aniline is CC(C)n1c(-c2cccc(Br)c2N)nc2ccccc21.
What is the InChIKey of 2-bromo-6-(1-propan-2-ylbenzimidazol-2-yl)aniline?
The InChIKey is KNKLRTGCMSGRRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrN3/c1-10(2)20-14-9-4-3-8-13(14)19-16(20)11-6-5-7-12(17)15(11)18/h3-10H,18H2,1-2H3.
What are the key properties of 2-bromo-6-(1-propan-2-ylbenzimidazol-2-yl)aniline?
2-bromo-6-(1-propan-2-ylbenzimidazol-2-yl)aniline has a molecular weight of 330.23 g/mol, XLogP of 4.63, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-(1-propan-2-ylbenzimidazol-2-yl)aniline is sourced from PubChem (CID 63112784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).