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

C16H14BrN3 — CID 115296226

IUPAC4-bromo-3-(1-cyclopropylbenzimidazol-2-yl)aniline
SMILESNc1ccc(Br)c(-c2nc3ccccc3n2C2CC2)c1
InChIInChI=1S/C16H14BrN3/c17-13-8-5-10(18)9-12(13)16-19-14-3-1-2-4-15(14)20(16)11-6-7-11/h1-5,8-9,11H,6-7,18H2
InChIKeyWWNPKCYYAODLKZ-UHFFFAOYSA-N
MW328.21 g/mol
LogP4.38
Rot. Bonds2

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

4-bromo-3-(1-cyclopropylbenzimidazol-2-yl)aniline (PubChem CID 115296226) has the molecular formula C16H14BrN3 and a molecular weight of 328.21 g/mol. Its IUPAC name is 4-bromo-3-(1-cyclopropylbenzimidazol-2-yl)aniline.

Molecular Properties

Compound Name4-bromo-3-(1-cyclopropylbenzimidazol-2-yl)aniline
PubChem CID115296226
Molecular FormulaC16H14BrN3
Molecular Weight328.21 g/mol
Exact Mass327.04
IUPAC Name4-bromo-3-(1-cyclopropylbenzimidazol-2-yl)aniline
SMILESNc1ccc(Br)c(-c2nc3ccccc3n2C2CC2)c1
InChIInChI=1S/C16H14BrN3/c17-13-8-5-10(18)9-12(13)16-19-14-3-1-2-4-15(14)20(16)11-6-7-11/h1-5,8-9,11H,6-7,18H2
InChIKeyWWNPKCYYAODLKZ-UHFFFAOYSA-N
XLogP4.38
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.21
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-bromo-3-(1-cyclopropylbenzimidazol-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

Related Compounds

4-bromo-3-(6-chloro-1-cyclopropylbenzimidazol-2-yl)aniline
CID 115473276
4-bromo-3-(1-methylbenzimidazol-2-yl)aniline
CID 113281116
3-(1-cyclopropylbenzimidazol-2-yl)-5-methylthiophen-2-amine
CID 63616690
3-(1-cyclopropyl-5-methylbenzimidazol-2-yl)-4-methylaniline
CID 63652621
4-chloro-3-(6-chloro-1-cyclopropylbenzimidazol-2-yl)aniline
CID 115473292
4-(1-cyclopropylbenzimidazol-2-yl)-1,3-thiazol-2-amine
CID 62794484
5-bromo-2-(5-bromo-1-cyclopropylbenzimidazol-2-yl)aniline
CID 63494896
3-(5-bromo-1-cyclopropylbenzimidazol-2-yl)aniline
CID 60783333
3-chloro-4-(5-chloro-1-cyclopropylbenzimidazol-2-yl)aniline
CID 61399162
3-(1-cyclopropylbenzimidazol-2-yl)-4,5-dimethylthiophen-2-amine
CID 43325877
4-bromo-2-(1-cyclopropyl-5-methylbenzimidazol-2-yl)aniline
CID 62073991
4-chloro-3-(1-cyclopropyl-4-fluorobenzimidazol-2-yl)aniline
CID 60862547

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-(1-cyclopropylbenzimidazol-2-yl)aniline?
The IUPAC name of 4-bromo-3-(1-cyclopropylbenzimidazol-2-yl)aniline (CID 115296226) is 4-bromo-3-(1-cyclopropylbenzimidazol-2-yl)aniline.
What is the SMILES notation for 4-bromo-3-(1-cyclopropylbenzimidazol-2-yl)aniline?
The canonical SMILES for 4-bromo-3-(1-cyclopropylbenzimidazol-2-yl)aniline is Nc1ccc(Br)c(-c2nc3ccccc3n2C2CC2)c1.
What is the InChIKey of 4-bromo-3-(1-cyclopropylbenzimidazol-2-yl)aniline?
The InChIKey is WWNPKCYYAODLKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrN3/c17-13-8-5-10(18)9-12(13)16-19-14-3-1-2-4-15(14)20(16)11-6-7-11/h1-5,8-9,11H,6-7,18H2.
What are the key properties of 4-bromo-3-(1-cyclopropylbenzimidazol-2-yl)aniline?
4-bromo-3-(1-cyclopropylbenzimidazol-2-yl)aniline has a molecular weight of 328.21 g/mol, XLogP of 4.38, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-(1-cyclopropylbenzimidazol-2-yl)aniline is sourced from PubChem (CID 115296226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).