4-bromo-3-(1-methylbenzimidazol-2-yl)aniline

C14H12BrN3 — CID 113281116

IUPAC4-bromo-3-(1-methylbenzimidazol-2-yl)aniline
SMILESCn1c(-c2cc(N)ccc2Br)nc2ccccc21
InChIInChI=1S/C14H12BrN3/c1-18-13-5-3-2-4-12(13)17-14(18)10-8-9(16)6-7-11(10)15/h2-8H,16H2,1H3
InChIKeyFJEKTGHGEXEVNX-UHFFFAOYSA-N
MW302.18 g/mol
LogP3.59
Rot. Bonds1

About 4-bromo-3-(1-methylbenzimidazol-2-yl)aniline

4-bromo-3-(1-methylbenzimidazol-2-yl)aniline (PubChem CID 113281116) has the molecular formula C14H12BrN3 and a molecular weight of 302.18 g/mol. Its IUPAC name is 4-bromo-3-(1-methylbenzimidazol-2-yl)aniline.

Molecular Properties

Compound Name4-bromo-3-(1-methylbenzimidazol-2-yl)aniline
PubChem CID113281116
Molecular FormulaC14H12BrN3
Molecular Weight302.18 g/mol
Exact Mass301.02
IUPAC Name4-bromo-3-(1-methylbenzimidazol-2-yl)aniline
SMILESCn1c(-c2cc(N)ccc2Br)nc2ccccc21
InChIInChI=1S/C14H12BrN3/c1-18-13-5-3-2-4-12(13)17-14(18)10-8-9(16)6-7-11(10)15/h2-8H,16H2,1H3
InChIKeyFJEKTGHGEXEVNX-UHFFFAOYSA-N
XLogP3.59
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.18
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-(1-methylbenzimidazol-2-yl)aniline?
The IUPAC name of 4-bromo-3-(1-methylbenzimidazol-2-yl)aniline (CID 113281116) is 4-bromo-3-(1-methylbenzimidazol-2-yl)aniline.
What is the SMILES notation for 4-bromo-3-(1-methylbenzimidazol-2-yl)aniline?
The canonical SMILES for 4-bromo-3-(1-methylbenzimidazol-2-yl)aniline is Cn1c(-c2cc(N)ccc2Br)nc2ccccc21.
What is the InChIKey of 4-bromo-3-(1-methylbenzimidazol-2-yl)aniline?
The InChIKey is FJEKTGHGEXEVNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrN3/c1-18-13-5-3-2-4-12(13)17-14(18)10-8-9(16)6-7-11(10)15/h2-8H,16H2,1H3.
What are the key properties of 4-bromo-3-(1-methylbenzimidazol-2-yl)aniline?
4-bromo-3-(1-methylbenzimidazol-2-yl)aniline has a molecular weight of 302.18 g/mol, XLogP of 3.59, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-(1-methylbenzimidazol-2-yl)aniline is sourced from PubChem (CID 113281116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).