N-[[4-(4-bromopyrazol-1-yl)phenyl]methyl]-2-methoxyethanamine

C13H16BrN3O — CID 55148000

IUPACN-[[4-(4-bromopyrazol-1-yl)phenyl]methyl]-2-methoxyethanamine
SMILESCOCCNCc1ccc(-n2cc(Br)cn2)cc1
InChIInChI=1S/C13H16BrN3O/c1-18-7-6-15-8-11-2-4-13(5-3-11)17-10-12(14)9-16-17/h2-5,9-10,15H,6-8H2,1H3
InChIKeyMYJGMOZEYOQHRT-UHFFFAOYSA-N
MW310.20 g/mol
LogP2.37
Rot. Bonds6

About N-[[4-(4-bromopyrazol-1-yl)phenyl]methyl]-2-methoxyethanamine

N-[[4-(4-bromopyrazol-1-yl)phenyl]methyl]-2-methoxyethanamine (PubChem CID 55148000) has the molecular formula C13H16BrN3O and a molecular weight of 310.20 g/mol. Its IUPAC name is N-[[4-(4-bromopyrazol-1-yl)phenyl]methyl]-2-methoxyethanamine.

Molecular Properties

Compound NameN-[[4-(4-bromopyrazol-1-yl)phenyl]methyl]-2-methoxyethanamine
PubChem CID55148000
Molecular FormulaC13H16BrN3O
Molecular Weight310.20 g/mol
Exact Mass309.05
IUPAC NameN-[[4-(4-bromopyrazol-1-yl)phenyl]methyl]-2-methoxyethanamine
SMILESCOCCNCc1ccc(-n2cc(Br)cn2)cc1
InChIInChI=1S/C13H16BrN3O/c1-18-7-6-15-8-11-2-4-13(5-3-11)17-10-12(14)9-16-17/h2-5,9-10,15H,6-8H2,1H3
InChIKeyMYJGMOZEYOQHRT-UHFFFAOYSA-N
XLogP2.37
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.20
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[[4-(4-bromopyrazol-1-yl)phenyl]methyl]ethanamine
CID 61036315
N-[[4-(4-bromopyrazol-1-yl)-3-fluorophenyl]methyl]-2-methoxyethanamine
CID 63071728
N-[[1-(4-bromophenyl)pyrazol-4-yl]methyl]propan-1-amine
CID 55024110
4-bromo-1-(4-bromophenyl)pyrazole
CID 15940041
N-[[6-(4-bromopyrazol-1-yl)-3-pyridinyl]methyl]propan-1-amine
CID 55059708
N-[[6-(4-iodopyrazol-1-yl)-3-pyridinyl]methyl]-2-methoxyethanamine
CID 80636263
2-[4-(4-bromopyrazol-1-yl)phenyl]ethanamine
CID 63816251
2-[4-(4-bromopyrazol-1-yl)phenyl]ethanol
CID 117420978
N-[[1-(4-bromophenyl)pyrazol-4-yl]methyl]ethanamine
CID 60958392
N-[(4-imidazol-1-ylphenyl)methyl]-2-methoxyethanamine
CID 43220295
2-methoxy-N-[(1-methylpyrazol-4-yl)methyl]ethanamine;hydrochloride
CID 126966602
4-[(2-methoxyethylamino)methyl]aniline
CID 22569430

Frequently Asked Questions

What is the IUPAC name of N-[[4-(4-bromopyrazol-1-yl)phenyl]methyl]-2-methoxyethanamine?
The IUPAC name of N-[[4-(4-bromopyrazol-1-yl)phenyl]methyl]-2-methoxyethanamine (CID 55148000) is N-[[4-(4-bromopyrazol-1-yl)phenyl]methyl]-2-methoxyethanamine.
What is the SMILES notation for N-[[4-(4-bromopyrazol-1-yl)phenyl]methyl]-2-methoxyethanamine?
The canonical SMILES for N-[[4-(4-bromopyrazol-1-yl)phenyl]methyl]-2-methoxyethanamine is COCCNCc1ccc(-n2cc(Br)cn2)cc1.
What is the InChIKey of N-[[4-(4-bromopyrazol-1-yl)phenyl]methyl]-2-methoxyethanamine?
The InChIKey is MYJGMOZEYOQHRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN3O/c1-18-7-6-15-8-11-2-4-13(5-3-11)17-10-12(14)9-16-17/h2-5,9-10,15H,6-8H2,1H3.
What are the key properties of N-[[4-(4-bromopyrazol-1-yl)phenyl]methyl]-2-methoxyethanamine?
N-[[4-(4-bromopyrazol-1-yl)phenyl]methyl]-2-methoxyethanamine has a molecular weight of 310.20 g/mol, XLogP of 2.37, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(4-bromopyrazol-1-yl)phenyl]methyl]-2-methoxyethanamine is sourced from PubChem (CID 55148000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).