3-(5-bromo-1-cyclopropylbenzimidazol-2-yl)aniline

C16H14BrN3 — CID 60783333

IUPAC3-(5-bromo-1-cyclopropylbenzimidazol-2-yl)aniline
SMILESNc1cccc(-c2nc3cc(Br)ccc3n2C2CC2)c1
InChIInChI=1S/C16H14BrN3/c17-11-4-7-15-14(9-11)19-16(20(15)13-5-6-13)10-2-1-3-12(18)8-10/h1-4,7-9,13H,5-6,18H2
InChIKeyJNKMIZPTABYPCT-UHFFFAOYSA-N
MW328.21 g/mol
LogP4.38
Rot. Bonds2

About 3-(5-bromo-1-cyclopropylbenzimidazol-2-yl)aniline

3-(5-bromo-1-cyclopropylbenzimidazol-2-yl)aniline (PubChem CID 60783333) has the molecular formula C16H14BrN3 and a molecular weight of 328.21 g/mol. Its IUPAC name is 3-(5-bromo-1-cyclopropylbenzimidazol-2-yl)aniline.

Molecular Properties

Compound Name3-(5-bromo-1-cyclopropylbenzimidazol-2-yl)aniline
PubChem CID60783333
Molecular FormulaC16H14BrN3
Molecular Weight328.21 g/mol
Exact Mass327.04
IUPAC Name3-(5-bromo-1-cyclopropylbenzimidazol-2-yl)aniline
SMILESNc1cccc(-c2nc3cc(Br)ccc3n2C2CC2)c1
InChIInChI=1S/C16H14BrN3/c17-11-4-7-15-14(9-11)19-16(20(15)13-5-6-13)10-2-1-3-12(18)8-10/h1-4,7-9,13H,5-6,18H2
InChIKeyJNKMIZPTABYPCT-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'}

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Related Compounds

3-(5-chloro-1-cyclopropylbenzimidazol-2-yl)aniline
CID 60783299
5-bromo-2-[3-(chloromethyl)phenyl]-1-cyclopropylbenzimidazole
CID 60783497
2-amino-5-(5-bromo-1-cyclopropylbenzimidazol-2-yl)phenol
CID 60837055
5-(5-bromo-1-cyclopropylbenzimidazol-2-yl)-2-fluoroaniline
CID 60836884
[4-(5-bromo-1-cyclopropylbenzimidazol-2-yl)phenyl]methanamine
CID 60783970
5-bromo-2-(5-bromo-1-cyclopropylbenzimidazol-2-yl)aniline
CID 63494896
4-(5-bromo-1-cyclopropylbenzimidazol-2-yl)-2-methylphenol
CID 136751399
3-(5-bromo-1-cyclopropylbenzimidazol-2-yl)-2-methylphenol
CID 82809543
5-bromo-2-chloro-1-cyclopropylbenzimidazole
CID 83680821
5-(1-cyclopropyl-5-fluorobenzimidazol-2-yl)benzene-1,3-diamine
CID 107811484
6-bromo-1-cyclopropyl-2-pyridin-3-ylbenzimidazole
CID 121458663
4-bromo-2-(1-cyclopropyl-5-methylbenzimidazol-2-yl)aniline
CID 62073991

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-1-cyclopropylbenzimidazol-2-yl)aniline?
The IUPAC name of 3-(5-bromo-1-cyclopropylbenzimidazol-2-yl)aniline (CID 60783333) is 3-(5-bromo-1-cyclopropylbenzimidazol-2-yl)aniline.
What is the SMILES notation for 3-(5-bromo-1-cyclopropylbenzimidazol-2-yl)aniline?
The canonical SMILES for 3-(5-bromo-1-cyclopropylbenzimidazol-2-yl)aniline is Nc1cccc(-c2nc3cc(Br)ccc3n2C2CC2)c1.
What is the InChIKey of 3-(5-bromo-1-cyclopropylbenzimidazol-2-yl)aniline?
The InChIKey is JNKMIZPTABYPCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrN3/c17-11-4-7-15-14(9-11)19-16(20(15)13-5-6-13)10-2-1-3-12(18)8-10/h1-4,7-9,13H,5-6,18H2.
What are the key properties of 3-(5-bromo-1-cyclopropylbenzimidazol-2-yl)aniline?
3-(5-bromo-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 3-(5-bromo-1-cyclopropylbenzimidazol-2-yl)aniline is sourced from PubChem (CID 60783333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).