2-(3-bromo-4-methoxyphenyl)-1-(1-methylimidazol-4-yl)ethanamine

C13H16BrN3O — CID 114022865

IUPAC2-(3-bromo-4-methoxyphenyl)-1-(1-methylimidazol-4-yl)ethanamine
SMILESCOc1ccc(CC(N)c2cn(C)cn2)cc1Br
InChIInChI=1S/C13H16BrN3O/c1-17-7-12(16-8-17)11(15)6-9-3-4-13(18-2)10(14)5-9/h3-5,7-8,11H,6,15H2,1-2H3
InChIKeyIYQOBIBYSQSWRQ-UHFFFAOYSA-N
MW310.20 g/mol
LogP2.43
Rot. Bonds4

About 2-(3-bromo-4-methoxyphenyl)-1-(1-methylimidazol-4-yl)ethanamine

2-(3-bromo-4-methoxyphenyl)-1-(1-methylimidazol-4-yl)ethanamine (PubChem CID 114022865) has the molecular formula C13H16BrN3O and a molecular weight of 310.20 g/mol. Its IUPAC name is 2-(3-bromo-4-methoxyphenyl)-1-(1-methylimidazol-4-yl)ethanamine.

Molecular Properties

Compound Name2-(3-bromo-4-methoxyphenyl)-1-(1-methylimidazol-4-yl)ethanamine
PubChem CID114022865
Molecular FormulaC13H16BrN3O
Molecular Weight310.20 g/mol
Exact Mass309.05
IUPAC Name2-(3-bromo-4-methoxyphenyl)-1-(1-methylimidazol-4-yl)ethanamine
SMILESCOc1ccc(CC(N)c2cn(C)cn2)cc1Br
InChIInChI=1S/C13H16BrN3O/c1-17-7-12(16-8-17)11(15)6-9-3-4-13(18-2)10(14)5-9/h3-5,7-8,11H,6,15H2,1-2H3
InChIKeyIYQOBIBYSQSWRQ-UHFFFAOYSA-N
XLogP2.43
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.20
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-fluoro-4-methoxyphenyl)-1-(1-methylimidazol-4-yl)ethanamine
CID 107974205
2-(3-bromo-4-methoxyphenyl)-1-(3,5-dibromophenyl)ethanamine
CID 107974001
2-bromo-1-methoxy-4-(2-methylpropyl)benzene
CID 115044915
2-(3-bromo-4-methoxyphenyl)-1-(4,5-dibromothiophen-2-yl)ethanamine
CID 115817818
2-(3-bromo-4-methoxyphenyl)-1-(2-methyl-3-pyridinyl)ethanamine
CID 105110877
2-(3-bromo-4-methoxyphenyl)-1-(2,6-dimethyl-3-pyridinyl)ethanamine
CID 105110930
2-(3-bromothiophen-2-yl)-1-(1-methylimidazol-4-yl)ethanamine
CID 107974649
2-(3-bromo-4-methoxyphenyl)-1-thiophen-3-ylethanamine
CID 54971373
1-(3-bromo-4-methoxyphenyl)-3-(3,4-dimethylphenyl)propan-2-amine
CID 62899973
2-amino-3-(3-bromo-4-methoxyphenyl)propanenitrile
CID 102548362
1-(3-bromo-4-methoxyphenyl)-2-(3,4-dimethylphenyl)ethanamine
CID 62553466
2-(3-bromo-4-methoxyphenyl)-1-(3-methylfuran-2-yl)ethanamine
CID 104804312

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-4-methoxyphenyl)-1-(1-methylimidazol-4-yl)ethanamine?
The IUPAC name of 2-(3-bromo-4-methoxyphenyl)-1-(1-methylimidazol-4-yl)ethanamine (CID 114022865) is 2-(3-bromo-4-methoxyphenyl)-1-(1-methylimidazol-4-yl)ethanamine.
What is the SMILES notation for 2-(3-bromo-4-methoxyphenyl)-1-(1-methylimidazol-4-yl)ethanamine?
The canonical SMILES for 2-(3-bromo-4-methoxyphenyl)-1-(1-methylimidazol-4-yl)ethanamine is COc1ccc(CC(N)c2cn(C)cn2)cc1Br.
What is the InChIKey of 2-(3-bromo-4-methoxyphenyl)-1-(1-methylimidazol-4-yl)ethanamine?
The InChIKey is IYQOBIBYSQSWRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN3O/c1-17-7-12(16-8-17)11(15)6-9-3-4-13(18-2)10(14)5-9/h3-5,7-8,11H,6,15H2,1-2H3.
What are the key properties of 2-(3-bromo-4-methoxyphenyl)-1-(1-methylimidazol-4-yl)ethanamine?
2-(3-bromo-4-methoxyphenyl)-1-(1-methylimidazol-4-yl)ethanamine has a molecular weight of 310.20 g/mol, XLogP of 2.43, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-4-methoxyphenyl)-1-(1-methylimidazol-4-yl)ethanamine is sourced from PubChem (CID 114022865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).