4-bromo-3-[2-(2-methylpyrazol-3-yl)ethoxy]aniline

C12H14BrN3O — CID 103009202

IUPAC4-bromo-3-[2-(2-methylpyrazol-3-yl)ethoxy]aniline
SMILESCn1nccc1CCOc1cc(N)ccc1Br
InChIInChI=1S/C12H14BrN3O/c1-16-10(4-6-15-16)5-7-17-12-8-9(14)2-3-11(12)13/h2-4,6,8H,5,7,14H2,1H3
InChIKeyQEIQNCCFFZECQC-UHFFFAOYSA-N
MW296.17 g/mol
LogP2.39
Rot. Bonds4

About 4-bromo-3-[2-(2-methylpyrazol-3-yl)ethoxy]aniline

4-bromo-3-[2-(2-methylpyrazol-3-yl)ethoxy]aniline (PubChem CID 103009202) has the molecular formula C12H14BrN3O and a molecular weight of 296.17 g/mol. Its IUPAC name is 4-bromo-3-[2-(2-methylpyrazol-3-yl)ethoxy]aniline.

Molecular Properties

Compound Name4-bromo-3-[2-(2-methylpyrazol-3-yl)ethoxy]aniline
PubChem CID103009202
Molecular FormulaC12H14BrN3O
Molecular Weight296.17 g/mol
Exact Mass295.03
IUPAC Name4-bromo-3-[2-(2-methylpyrazol-3-yl)ethoxy]aniline
SMILESCn1nccc1CCOc1cc(N)ccc1Br
InChIInChI=1S/C12H14BrN3O/c1-16-10(4-6-15-16)5-7-17-12-8-9(14)2-3-11(12)13/h2-4,6,8H,5,7,14H2,1H3
InChIKeyQEIQNCCFFZECQC-UHFFFAOYSA-N
XLogP2.39
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.17
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

methyl 4-amino-2-[2-(2-methylpyrazol-3-yl)ethoxy]benzoate
CID 106955136
2-[2-(2-methylpyrazol-3-yl)ethoxy]aniline
CID 102999319
5-[2-(5-bromo-2-chlorophenoxy)ethyl]-1-methylpyrazole
CID 103002806
(1S)-1-[5-bromo-2-[2-(2-methylpyrazol-3-yl)ethoxy]phenyl]ethanamine
CID 102999821
2-[6-methyl-3-[2-(2-methylpyrazol-3-yl)ethoxy]-2-pyridinyl]ethanamine
CID 103013161
2-[4-methoxy-3-[2-(2-methylpyrazol-3-yl)ethoxy]phenyl]ethanamine
CID 103013023
5-[2-(2,5-dimethylphenoxy)ethyl]-1-methylpyrazole
CID 103016135
2-[2-(2-methylpyrazol-3-yl)ethoxy]-5-(trifluoromethyl)aniline
CID 102999385
2-[5-fluoro-2-[2-(2-methylpyrazol-3-yl)ethoxy]phenyl]ethanamine
CID 107700474
3-fluoro-4-[(2-methylpyrazol-3-yl)methoxy]aniline
CID 50896803
5-[2-(2,5-dichlorophenoxy)ethyl]-1-methylpyrazole
CID 103016138
[6-methyl-3-[2-(2-methylpyrazol-3-yl)ethoxy]-2-pyridinyl]methanamine
CID 102999840

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-[2-(2-methylpyrazol-3-yl)ethoxy]aniline?
The IUPAC name of 4-bromo-3-[2-(2-methylpyrazol-3-yl)ethoxy]aniline (CID 103009202) is 4-bromo-3-[2-(2-methylpyrazol-3-yl)ethoxy]aniline.
What is the SMILES notation for 4-bromo-3-[2-(2-methylpyrazol-3-yl)ethoxy]aniline?
The canonical SMILES for 4-bromo-3-[2-(2-methylpyrazol-3-yl)ethoxy]aniline is Cn1nccc1CCOc1cc(N)ccc1Br.
What is the InChIKey of 4-bromo-3-[2-(2-methylpyrazol-3-yl)ethoxy]aniline?
The InChIKey is QEIQNCCFFZECQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN3O/c1-16-10(4-6-15-16)5-7-17-12-8-9(14)2-3-11(12)13/h2-4,6,8H,5,7,14H2,1H3.
What are the key properties of 4-bromo-3-[2-(2-methylpyrazol-3-yl)ethoxy]aniline?
4-bromo-3-[2-(2-methylpyrazol-3-yl)ethoxy]aniline has a molecular weight of 296.17 g/mol, XLogP of 2.39, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-[2-(2-methylpyrazol-3-yl)ethoxy]aniline is sourced from PubChem (CID 103009202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).