4-bromo-3-(5-methyl-1-propylbenzimidazol-2-yl)aniline

C17H18BrN3 — CID 115296231

IUPAC4-bromo-3-(5-methyl-1-propylbenzimidazol-2-yl)aniline
SMILESCCCn1c(-c2cc(N)ccc2Br)nc2cc(C)ccc21
InChIInChI=1S/C17H18BrN3/c1-3-8-21-16-7-4-11(2)9-15(16)20-17(21)13-10-12(19)5-6-14(13)18/h4-7,9-10H,3,8,19H2,1-2H3
InChIKeyRBDPQTJMQUGKIS-UHFFFAOYSA-N
MW344.26 g/mol
LogP4.77
Rot. Bonds3

About 4-bromo-3-(5-methyl-1-propylbenzimidazol-2-yl)aniline

4-bromo-3-(5-methyl-1-propylbenzimidazol-2-yl)aniline (PubChem CID 115296231) has the molecular formula C17H18BrN3 and a molecular weight of 344.26 g/mol. Its IUPAC name is 4-bromo-3-(5-methyl-1-propylbenzimidazol-2-yl)aniline.

Molecular Properties

Compound Name4-bromo-3-(5-methyl-1-propylbenzimidazol-2-yl)aniline
PubChem CID115296231
Molecular FormulaC17H18BrN3
Molecular Weight344.26 g/mol
Exact Mass343.07
IUPAC Name4-bromo-3-(5-methyl-1-propylbenzimidazol-2-yl)aniline
SMILESCCCn1c(-c2cc(N)ccc2Br)nc2cc(C)ccc21
InChIInChI=1S/C17H18BrN3/c1-3-8-21-16-7-4-11(2)9-15(16)20-17(21)13-10-12(19)5-6-14(13)18/h4-7,9-10H,3,8,19H2,1-2H3
InChIKeyRBDPQTJMQUGKIS-UHFFFAOYSA-N
XLogP4.77
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.26
LogP ≤ 54.77
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-(5-methyl-1-propylbenzimidazol-2-yl)aniline?
The IUPAC name of 4-bromo-3-(5-methyl-1-propylbenzimidazol-2-yl)aniline (CID 115296231) is 4-bromo-3-(5-methyl-1-propylbenzimidazol-2-yl)aniline.
What is the SMILES notation for 4-bromo-3-(5-methyl-1-propylbenzimidazol-2-yl)aniline?
The canonical SMILES for 4-bromo-3-(5-methyl-1-propylbenzimidazol-2-yl)aniline is CCCn1c(-c2cc(N)ccc2Br)nc2cc(C)ccc21.
What is the InChIKey of 4-bromo-3-(5-methyl-1-propylbenzimidazol-2-yl)aniline?
The InChIKey is RBDPQTJMQUGKIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrN3/c1-3-8-21-16-7-4-11(2)9-15(16)20-17(21)13-10-12(19)5-6-14(13)18/h4-7,9-10H,3,8,19H2,1-2H3.
What are the key properties of 4-bromo-3-(5-methyl-1-propylbenzimidazol-2-yl)aniline?
4-bromo-3-(5-methyl-1-propylbenzimidazol-2-yl)aniline has a molecular weight of 344.26 g/mol, XLogP of 4.77, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-(5-methyl-1-propylbenzimidazol-2-yl)aniline is sourced from PubChem (CID 115296231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).