2-bromo-N-[(4-imidazol-1-ylphenyl)methyl]-5-methylaniline

C17H16BrN3 — CID 82745549

IUPAC2-bromo-N-[(4-imidazol-1-ylphenyl)methyl]-5-methylaniline
SMILESCc1ccc(Br)c(NCc2ccc(-n3ccnc3)cc2)c1
InChIInChI=1S/C17H16BrN3/c1-13-2-7-16(18)17(10-13)20-11-14-3-5-15(6-4-14)21-9-8-19-12-21/h2-10,12,20H,11H2,1H3
InChIKeyRGWIUDSWCUZROO-UHFFFAOYSA-N
MW342.24 g/mol
LogP4.56
Rot. Bonds4

About 2-bromo-N-[(4-imidazol-1-ylphenyl)methyl]-5-methylaniline

2-bromo-N-[(4-imidazol-1-ylphenyl)methyl]-5-methylaniline (PubChem CID 82745549) has the molecular formula C17H16BrN3 and a molecular weight of 342.24 g/mol. Its IUPAC name is 2-bromo-N-[(4-imidazol-1-ylphenyl)methyl]-5-methylaniline.

Molecular Properties

Compound Name2-bromo-N-[(4-imidazol-1-ylphenyl)methyl]-5-methylaniline
PubChem CID82745549
Molecular FormulaC17H16BrN3
Molecular Weight342.24 g/mol
Exact Mass341.05
IUPAC Name2-bromo-N-[(4-imidazol-1-ylphenyl)methyl]-5-methylaniline
SMILESCc1ccc(Br)c(NCc2ccc(-n3ccnc3)cc2)c1
InChIInChI=1S/C17H16BrN3/c1-13-2-7-16(18)17(10-13)20-11-14-3-5-15(6-4-14)21-9-8-19-12-21/h2-10,12,20H,11H2,1H3
InChIKeyRGWIUDSWCUZROO-UHFFFAOYSA-N
XLogP4.56
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.24
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[(4-imidazol-1-ylphenyl)methyl]-5-methylaniline?
The IUPAC name of 2-bromo-N-[(4-imidazol-1-ylphenyl)methyl]-5-methylaniline (CID 82745549) is 2-bromo-N-[(4-imidazol-1-ylphenyl)methyl]-5-methylaniline.
What is the SMILES notation for 2-bromo-N-[(4-imidazol-1-ylphenyl)methyl]-5-methylaniline?
The canonical SMILES for 2-bromo-N-[(4-imidazol-1-ylphenyl)methyl]-5-methylaniline is Cc1ccc(Br)c(NCc2ccc(-n3ccnc3)cc2)c1.
What is the InChIKey of 2-bromo-N-[(4-imidazol-1-ylphenyl)methyl]-5-methylaniline?
The InChIKey is RGWIUDSWCUZROO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrN3/c1-13-2-7-16(18)17(10-13)20-11-14-3-5-15(6-4-14)21-9-8-19-12-21/h2-10,12,20H,11H2,1H3.
What are the key properties of 2-bromo-N-[(4-imidazol-1-ylphenyl)methyl]-5-methylaniline?
2-bromo-N-[(4-imidazol-1-ylphenyl)methyl]-5-methylaniline has a molecular weight of 342.24 g/mol, XLogP of 4.56, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[(4-imidazol-1-ylphenyl)methyl]-5-methylaniline is sourced from PubChem (CID 82745549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).