2-(4-bromophenoxy)-N-[(1-methylpyrazol-4-yl)methyl]ethanamine

C13H16BrN3O — CID 54971643

IUPAC2-(4-bromophenoxy)-N-[(1-methylpyrazol-4-yl)methyl]ethanamine
SMILESCn1cc(CNCCOc2ccc(Br)cc2)cn1
InChIInChI=1S/C13H16BrN3O/c1-17-10-11(9-16-17)8-15-6-7-18-13-4-2-12(14)3-5-13/h2-5,9-10,15H,6-8H2,1H3
InChIKeyYHLROWNKKOXWSQ-UHFFFAOYSA-N
MW310.19 g/mol
LogP2.35
Rot. Bonds6

About 2-(4-bromophenoxy)-N-[(1-methylpyrazol-4-yl)methyl]ethanamine

2-(4-bromophenoxy)-N-[(1-methylpyrazol-4-yl)methyl]ethanamine (PubChem CID 54971643) has the molecular formula C13H16BrN3O and a molecular weight of 310.19 g/mol. Its IUPAC name is 2-(4-bromophenoxy)-N-[(1-methylpyrazol-4-yl)methyl]ethanamine.

Molecular Properties

Compound Name2-(4-bromophenoxy)-N-[(1-methylpyrazol-4-yl)methyl]ethanamine
PubChem CID54971643
Molecular FormulaC13H16BrN3O
Molecular Weight310.19 g/mol
Exact Mass309.05
IUPAC Name2-(4-bromophenoxy)-N-[(1-methylpyrazol-4-yl)methyl]ethanamine
SMILESCn1cc(CNCCOc2ccc(Br)cc2)cn1
InChIInChI=1S/C13H16BrN3O/c1-17-10-11(9-16-17)8-15-6-7-18-13-4-2-12(14)3-5-13/h2-5,9-10,15H,6-8H2,1H3
InChIKeyYHLROWNKKOXWSQ-UHFFFAOYSA-N
XLogP2.35
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.19
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(4-bromophenoxy)-N-[(1-methylpyrazol-4-yl)methyl]ethanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(4-bromophenoxy)-3-[(1-methylpyrazol-4-yl)methylamino]propan-2-ol
CID 61349091
2-methoxy-N-[(1-methylpyrazol-4-yl)methyl]ethanamine;hydrochloride
CID 126966602
2-(4-bromophenoxy)-N-[(1,3-dimethylpyrazol-4-yl)methyl]ethanamine
CID 112705308
2-(4-bromophenoxy)-N-[(4-methoxyphenyl)methyl]ethanamine
CID 60685867
3-[2-[(1-methylpyrazol-4-yl)methylamino]ethoxy]benzoic acid
CID 103243232
3-(2-methoxyethoxy)-N-[(1-methylpyrazol-4-yl)methyl]propan-1-amine
CID 28721823
1-(4-bromophenoxy)-3-[2-(1-methylpyrazol-4-yl)ethylamino]propan-2-ol
CID 80683818
2-(3-methylbutoxy)-N-[(1-methylpyrazol-4-yl)methyl]ethanamine
CID 61483675
2-(4-bromophenoxy)-N-[(3-methoxyphenyl)methyl]ethanamine
CID 60690670
5-chloro-N-[(1-methylpyrazol-4-yl)methyl]pentan-1-amine
CID 107319921
1-(1-methylpyrazol-4-yl)-N-[(4-nitrophenoxy)methyl]methanamine
CID 23386884
N-[(1-methylpyrazol-4-yl)methyl]-2-phenylethanamine;hydrochloride
CID 126966836

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenoxy)-N-[(1-methylpyrazol-4-yl)methyl]ethanamine?
The IUPAC name of 2-(4-bromophenoxy)-N-[(1-methylpyrazol-4-yl)methyl]ethanamine (CID 54971643) is 2-(4-bromophenoxy)-N-[(1-methylpyrazol-4-yl)methyl]ethanamine.
What is the SMILES notation for 2-(4-bromophenoxy)-N-[(1-methylpyrazol-4-yl)methyl]ethanamine?
The canonical SMILES for 2-(4-bromophenoxy)-N-[(1-methylpyrazol-4-yl)methyl]ethanamine is Cn1cc(CNCCOc2ccc(Br)cc2)cn1.
What is the InChIKey of 2-(4-bromophenoxy)-N-[(1-methylpyrazol-4-yl)methyl]ethanamine?
The InChIKey is YHLROWNKKOXWSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN3O/c1-17-10-11(9-16-17)8-15-6-7-18-13-4-2-12(14)3-5-13/h2-5,9-10,15H,6-8H2,1H3.
What are the key properties of 2-(4-bromophenoxy)-N-[(1-methylpyrazol-4-yl)methyl]ethanamine?
2-(4-bromophenoxy)-N-[(1-methylpyrazol-4-yl)methyl]ethanamine has a molecular weight of 310.19 g/mol, XLogP of 2.35, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenoxy)-N-[(1-methylpyrazol-4-yl)methyl]ethanamine is sourced from PubChem (CID 54971643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).