4-bromo-N-[(1-propylbenzimidazol-2-yl)methyl]aniline

C17H18BrN3 — CID 5308191

IUPAC4-bromo-N-[(1-propylbenzimidazol-2-yl)methyl]aniline
SMILESCCCn1c(CNc2ccc(Br)cc2)nc2ccccc21
InChIInChI=1S/C17H18BrN3/c1-2-11-21-16-6-4-3-5-15(16)20-17(21)12-19-14-9-7-13(18)8-10-14/h3-10,19H,2,11-12H2,1H3
InChIKeyCQLRDFWDUMULPG-UHFFFAOYSA-N
MW344.26 g/mol
LogP4.82
Rot. Bonds5

About 4-bromo-N-[(1-propylbenzimidazol-2-yl)methyl]aniline

4-bromo-N-[(1-propylbenzimidazol-2-yl)methyl]aniline (PubChem CID 5308191) has the molecular formula C17H18BrN3 and a molecular weight of 344.26 g/mol. Its IUPAC name is 4-bromo-N-[(1-propylbenzimidazol-2-yl)methyl]aniline.

Molecular Properties

Compound Name4-bromo-N-[(1-propylbenzimidazol-2-yl)methyl]aniline
PubChem CID5308191
Molecular FormulaC17H18BrN3
Molecular Weight344.26 g/mol
Exact Mass343.07
IUPAC Name4-bromo-N-[(1-propylbenzimidazol-2-yl)methyl]aniline
SMILESCCCn1c(CNc2ccc(Br)cc2)nc2ccccc21
InChIInChI=1S/C17H18BrN3/c1-2-11-21-16-6-4-3-5-15(16)20-17(21)12-19-14-9-7-13(18)8-10-14/h3-10,19H,2,11-12H2,1H3
InChIKeyCQLRDFWDUMULPG-UHFFFAOYSA-N
XLogP4.82
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.26
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(1-propylbenzimidazol-2-yl)methyl]aniline?
The IUPAC name of 4-bromo-N-[(1-propylbenzimidazol-2-yl)methyl]aniline (CID 5308191) is 4-bromo-N-[(1-propylbenzimidazol-2-yl)methyl]aniline.
What is the SMILES notation for 4-bromo-N-[(1-propylbenzimidazol-2-yl)methyl]aniline?
The canonical SMILES for 4-bromo-N-[(1-propylbenzimidazol-2-yl)methyl]aniline is CCCn1c(CNc2ccc(Br)cc2)nc2ccccc21.
What is the InChIKey of 4-bromo-N-[(1-propylbenzimidazol-2-yl)methyl]aniline?
The InChIKey is CQLRDFWDUMULPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrN3/c1-2-11-21-16-6-4-3-5-15(16)20-17(21)12-19-14-9-7-13(18)8-10-14/h3-10,19H,2,11-12H2,1H3.
What are the key properties of 4-bromo-N-[(1-propylbenzimidazol-2-yl)methyl]aniline?
4-bromo-N-[(1-propylbenzimidazol-2-yl)methyl]aniline has a molecular weight of 344.26 g/mol, XLogP of 4.82, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(1-propylbenzimidazol-2-yl)methyl]aniline is sourced from PubChem (CID 5308191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).