6-[1-(5-bromo-2-phenylmethoxyphenyl)ethyl-ethylamino]pyridazine-3-carboxylic acid

C22H22BrN3O3 — CID 22105622

IUPAC6-[1-(5-bromo-2-phenylmethoxyphenyl)ethyl-ethylamino]pyridazine-3-carboxylic acid
SMILESCCN(c1ccc(C(=O)O)nn1)C(C)c1cc(Br)ccc1OCc1ccccc1
InChIInChI=1S/C22H22BrN3O3/c1-3-26(21-12-10-19(22(27)28)24-25-21)15(2)18-13-17(23)9-11-20(18)29-14-16-7-5-4-6-8-16/h4-13,15H,3,14H2,1-2H3,(H,27,28)
InChIKeyXZTXVQZILNGEHD-UHFFFAOYSA-N
MW456.34 g/mol
LogP5.10
Rot. Bonds8

About 6-[1-(5-bromo-2-phenylmethoxyphenyl)ethyl-ethylamino]pyridazine-3-carboxylic acid

6-[1-(5-bromo-2-phenylmethoxyphenyl)ethyl-ethylamino]pyridazine-3-carboxylic acid (PubChem CID 22105622) has the molecular formula C22H22BrN3O3 and a molecular weight of 456.34 g/mol. Its IUPAC name is 6-[1-(5-bromo-2-phenylmethoxyphenyl)ethyl-ethylamino]pyridazine-3-carboxylic acid.

Molecular Properties

Compound Name6-[1-(5-bromo-2-phenylmethoxyphenyl)ethyl-ethylamino]pyridazine-3-carboxylic acid
PubChem CID22105622
Molecular FormulaC22H22BrN3O3
Molecular Weight456.34 g/mol
Exact Mass455.08
IUPAC Name6-[1-(5-bromo-2-phenylmethoxyphenyl)ethyl-ethylamino]pyridazine-3-carboxylic acid
SMILESCCN(c1ccc(C(=O)O)nn1)C(C)c1cc(Br)ccc1OCc1ccccc1
InChIInChI=1S/C22H22BrN3O3/c1-3-26(21-12-10-19(22(27)28)24-25-21)15(2)18-13-17(23)9-11-20(18)29-14-16-7-5-4-6-8-16/h4-13,15H,3,14H2,1-2H3,(H,27,28)
InChIKeyXZTXVQZILNGEHD-UHFFFAOYSA-N
XLogP5.10
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.34
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(1R)-1-(5-bromo-2-phenylmethoxyphenyl)ethanol
CID 78932268
(1S)-1-(5-bromo-2-phenylmethoxyphenyl)ethanamine
CID 78937030
6-[(5-bromo-2-propoxyphenyl)methyl-ethylamino]pyridazine-3-carboxylic acid
CID 22622530
2-(5-bromo-2-phenylmethoxyphenyl)propane-1,3-diol
CID 156555917
3-[(4-bromo-2-propan-2-ylphenoxy)methyl]benzoic acid
CID 20986266
methyl 6-[(5-bromo-2-phenylmethoxyphenyl)methyl-ethylamino]pyridine-3-carboxylate
CID 22622546
2-(5-bromo-2-phenylmethoxyphenyl)-2-hydroxyacetonitrile;methyl 2-(5-bromo-2-phenylmethoxyphenyl)-2-hydroxyacetate
CID 161338624
4-[(5-bromo-2-phenylmethoxyphenyl)methyl-ethylamino]-3-ethoxybenzoic acid
CID 22105519
4-bromo-2-ethyl-1-phenylmethoxybenzene;ethane
CID 144758228
3-(5-bromo-2-phenylmethoxyphenyl)-3-phenylpropanal
CID 18357288
(1R)-1-[5-bromo-2-(phenylmethoxymethoxy)phenyl]ethanamine
CID 102939496
1-(4-bromo-2-phenylmethoxyphenyl)-N-ethylethanamine
CID 82976068

Frequently Asked Questions

What is the IUPAC name of 6-[1-(5-bromo-2-phenylmethoxyphenyl)ethyl-ethylamino]pyridazine-3-carboxylic acid?
The IUPAC name of 6-[1-(5-bromo-2-phenylmethoxyphenyl)ethyl-ethylamino]pyridazine-3-carboxylic acid (CID 22105622) is 6-[1-(5-bromo-2-phenylmethoxyphenyl)ethyl-ethylamino]pyridazine-3-carboxylic acid.
What is the SMILES notation for 6-[1-(5-bromo-2-phenylmethoxyphenyl)ethyl-ethylamino]pyridazine-3-carboxylic acid?
The canonical SMILES for 6-[1-(5-bromo-2-phenylmethoxyphenyl)ethyl-ethylamino]pyridazine-3-carboxylic acid is CCN(c1ccc(C(=O)O)nn1)C(C)c1cc(Br)ccc1OCc1ccccc1.
What is the InChIKey of 6-[1-(5-bromo-2-phenylmethoxyphenyl)ethyl-ethylamino]pyridazine-3-carboxylic acid?
The InChIKey is XZTXVQZILNGEHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22BrN3O3/c1-3-26(21-12-10-19(22(27)28)24-25-21)15(2)18-13-17(23)9-11-20(18)29-14-16-7-5-4-6-8-16/h4-13,15H,3,14H2,1-2H3,(H,27,28).
What are the key properties of 6-[1-(5-bromo-2-phenylmethoxyphenyl)ethyl-ethylamino]pyridazine-3-carboxylic acid?
6-[1-(5-bromo-2-phenylmethoxyphenyl)ethyl-ethylamino]pyridazine-3-carboxylic acid has a molecular weight of 456.34 g/mol, XLogP of 5.10, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-(5-bromo-2-phenylmethoxyphenyl)ethyl-ethylamino]pyridazine-3-carboxylic acid is sourced from PubChem (CID 22105622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).