N-[[1-(3-bromo-2-methylphenyl)imidazol-4-yl]methyl]ethanamine

C13H16BrN3 — CID 114204569

IUPACN-[[1-(3-bromo-2-methylphenyl)imidazol-4-yl]methyl]ethanamine
SMILESCCNCc1cn(-c2cccc(Br)c2C)cn1
InChIInChI=1S/C13H16BrN3/c1-3-15-7-11-8-17(9-16-11)13-6-4-5-12(14)10(13)2/h4-6,8-9,15H,3,7H2,1-2H3
InChIKeyRNDFOMBYKJVVTA-UHFFFAOYSA-N
MW294.20 g/mol
LogP3.05
Rot. Bonds4

About N-[[1-(3-bromo-2-methylphenyl)imidazol-4-yl]methyl]ethanamine

N-[[1-(3-bromo-2-methylphenyl)imidazol-4-yl]methyl]ethanamine (PubChem CID 114204569) has the molecular formula C13H16BrN3 and a molecular weight of 294.20 g/mol. Its IUPAC name is N-[[1-(3-bromo-2-methylphenyl)imidazol-4-yl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[1-(3-bromo-2-methylphenyl)imidazol-4-yl]methyl]ethanamine
PubChem CID114204569
Molecular FormulaC13H16BrN3
Molecular Weight294.20 g/mol
Exact Mass293.05
IUPAC NameN-[[1-(3-bromo-2-methylphenyl)imidazol-4-yl]methyl]ethanamine
SMILESCCNCc1cn(-c2cccc(Br)c2C)cn1
InChIInChI=1S/C13H16BrN3/c1-3-15-7-11-8-17(9-16-11)13-6-4-5-12(14)10(13)2/h4-6,8-9,15H,3,7H2,1-2H3
InChIKeyRNDFOMBYKJVVTA-UHFFFAOYSA-N
XLogP3.05
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.20
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[[1-(3-bromo-2-methylphenyl)imidazol-4-yl]methyl]ethanamine?
The IUPAC name of N-[[1-(3-bromo-2-methylphenyl)imidazol-4-yl]methyl]ethanamine (CID 114204569) is N-[[1-(3-bromo-2-methylphenyl)imidazol-4-yl]methyl]ethanamine.
What is the SMILES notation for N-[[1-(3-bromo-2-methylphenyl)imidazol-4-yl]methyl]ethanamine?
The canonical SMILES for N-[[1-(3-bromo-2-methylphenyl)imidazol-4-yl]methyl]ethanamine is CCNCc1cn(-c2cccc(Br)c2C)cn1.
What is the InChIKey of N-[[1-(3-bromo-2-methylphenyl)imidazol-4-yl]methyl]ethanamine?
The InChIKey is RNDFOMBYKJVVTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN3/c1-3-15-7-11-8-17(9-16-11)13-6-4-5-12(14)10(13)2/h4-6,8-9,15H,3,7H2,1-2H3.
What are the key properties of N-[[1-(3-bromo-2-methylphenyl)imidazol-4-yl]methyl]ethanamine?
N-[[1-(3-bromo-2-methylphenyl)imidazol-4-yl]methyl]ethanamine has a molecular weight of 294.20 g/mol, XLogP of 3.05, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(3-bromo-2-methylphenyl)imidazol-4-yl]methyl]ethanamine is sourced from PubChem (CID 114204569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).