4-bromo-2-(1-cyclopropyl-5-methylbenzimidazol-2-yl)aniline

C17H16BrN3 — CID 62073991

IUPAC4-bromo-2-(1-cyclopropyl-5-methylbenzimidazol-2-yl)aniline
SMILESCc1ccc2c(c1)nc(-c1cc(Br)ccc1N)n2C1CC1
InChIInChI=1S/C17H16BrN3/c1-10-2-7-16-15(8-10)20-17(21(16)12-4-5-12)13-9-11(18)3-6-14(13)19/h2-3,6-9,12H,4-5,19H2,1H3
InChIKeyOPXOZMUWAGGIKF-UHFFFAOYSA-N
MW342.24 g/mol
LogP4.69
Rot. Bonds2

About 4-bromo-2-(1-cyclopropyl-5-methylbenzimidazol-2-yl)aniline

4-bromo-2-(1-cyclopropyl-5-methylbenzimidazol-2-yl)aniline (PubChem CID 62073991) has the molecular formula C17H16BrN3 and a molecular weight of 342.24 g/mol. Its IUPAC name is 4-bromo-2-(1-cyclopropyl-5-methylbenzimidazol-2-yl)aniline.

Molecular Properties

Compound Name4-bromo-2-(1-cyclopropyl-5-methylbenzimidazol-2-yl)aniline
PubChem CID62073991
Molecular FormulaC17H16BrN3
Molecular Weight342.24 g/mol
Exact Mass341.05
IUPAC Name4-bromo-2-(1-cyclopropyl-5-methylbenzimidazol-2-yl)aniline
SMILESCc1ccc2c(c1)nc(-c1cc(Br)ccc1N)n2C1CC1
InChIInChI=1S/C17H16BrN3/c1-10-2-7-16-15(8-10)20-17(21(16)12-4-5-12)13-9-11(18)3-6-14(13)19/h2-3,6-9,12H,4-5,19H2,1H3
InChIKeyOPXOZMUWAGGIKF-UHFFFAOYSA-N
XLogP4.69
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.24
LogP ≤ 54.69
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-2-(1-cyclopropyl-5-methylbenzimidazol-2-yl)aniline?
The IUPAC name of 4-bromo-2-(1-cyclopropyl-5-methylbenzimidazol-2-yl)aniline (CID 62073991) is 4-bromo-2-(1-cyclopropyl-5-methylbenzimidazol-2-yl)aniline.
What is the SMILES notation for 4-bromo-2-(1-cyclopropyl-5-methylbenzimidazol-2-yl)aniline?
The canonical SMILES for 4-bromo-2-(1-cyclopropyl-5-methylbenzimidazol-2-yl)aniline is Cc1ccc2c(c1)nc(-c1cc(Br)ccc1N)n2C1CC1.
What is the InChIKey of 4-bromo-2-(1-cyclopropyl-5-methylbenzimidazol-2-yl)aniline?
The InChIKey is OPXOZMUWAGGIKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrN3/c1-10-2-7-16-15(8-10)20-17(21(16)12-4-5-12)13-9-11(18)3-6-14(13)19/h2-3,6-9,12H,4-5,19H2,1H3.
What are the key properties of 4-bromo-2-(1-cyclopropyl-5-methylbenzimidazol-2-yl)aniline?
4-bromo-2-(1-cyclopropyl-5-methylbenzimidazol-2-yl)aniline has a molecular weight of 342.24 g/mol, XLogP of 4.69, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(1-cyclopropyl-5-methylbenzimidazol-2-yl)aniline is sourced from PubChem (CID 62073991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).