N-[[3,5-dibromo-4-[(1-ethylpyrazol-4-yl)methoxy]phenyl]methyl]ethanamine

C15H19Br2N3O — CID 107742257

IUPACN-[[3,5-dibromo-4-[(1-ethylpyrazol-4-yl)methoxy]phenyl]methyl]ethanamine
SMILESCCNCc1cc(Br)c(OCc2cnn(CC)c2)c(Br)c1
InChIInChI=1S/C15H19Br2N3O/c1-3-18-7-11-5-13(16)15(14(17)6-11)21-10-12-8-19-20(4-2)9-12/h5-6,8-9,18H,3-4,7,10H2,1-2H3
InChIKeyRESOFNXHVYKDLD-UHFFFAOYSA-N
MW417.15 g/mol
LogP4.12
Rot. Bonds7

About N-[[3,5-dibromo-4-[(1-ethylpyrazol-4-yl)methoxy]phenyl]methyl]ethanamine

N-[[3,5-dibromo-4-[(1-ethylpyrazol-4-yl)methoxy]phenyl]methyl]ethanamine (PubChem CID 107742257) has the molecular formula C15H19Br2N3O and a molecular weight of 417.15 g/mol. Its IUPAC name is N-[[3,5-dibromo-4-[(1-ethylpyrazol-4-yl)methoxy]phenyl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[3,5-dibromo-4-[(1-ethylpyrazol-4-yl)methoxy]phenyl]methyl]ethanamine
PubChem CID107742257
Molecular FormulaC15H19Br2N3O
Molecular Weight417.15 g/mol
Exact Mass414.99
IUPAC NameN-[[3,5-dibromo-4-[(1-ethylpyrazol-4-yl)methoxy]phenyl]methyl]ethanamine
SMILESCCNCc1cc(Br)c(OCc2cnn(CC)c2)c(Br)c1
InChIInChI=1S/C15H19Br2N3O/c1-3-18-7-11-5-13(16)15(14(17)6-11)21-10-12-8-19-20(4-2)9-12/h5-6,8-9,18H,3-4,7,10H2,1-2H3
InChIKeyRESOFNXHVYKDLD-UHFFFAOYSA-N
XLogP4.12
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.15
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3,5-dibromo-4-[(1-ethylpyrazol-4-yl)methoxy]benzenesulfonyl chloride
CID 62127238
N-[[4-[(1-ethylpyrazol-4-yl)methoxy]-3-methoxyphenyl]methyl]ethanamine
CID 62127738
N-[[3,5-dibromo-4-[(4-chlorophenyl)methoxy]phenyl]methyl]ethanamine
CID 107742064
1-[3,5-dibromo-4-[(1-methylpyrazol-4-yl)methoxy]phenyl]-N-methylmethanamine
CID 107741879
4-[[4-(bromomethyl)-2,6-dimethoxyphenoxy]methyl]-1-ethylpyrazole
CID 62125862
N-[[3,5-dibromo-4-[(4-iodophenyl)methoxy]phenyl]methyl]ethanamine
CID 107742220
3-bromo-5-chloro-2-ethoxy-N-[(1-ethylpyrazol-4-yl)methyl]aniline
CID 103818230
[4-[(1-ethylpyrazol-4-yl)methoxy]-3,5-dimethylphenyl]methanol
CID 62127449
N-[[3,5-dibromo-4-[(1-methylpyrazol-3-yl)methoxy]phenyl]methyl]ethanamine
CID 107742010
[4-[(1-ethylpyrazol-4-yl)methoxy]-3,5-dimethoxyphenyl]methanol
CID 62125678
N-[[3,5-dibromo-4-[(3-chloro-4-pyridinyl)methoxy]phenyl]methyl]ethanamine
CID 107742115
1-ethyl-4-[(1-ethylpyrazol-4-yl)methoxy]pyrazole
CID 116804612

Frequently Asked Questions

What is the IUPAC name of N-[[3,5-dibromo-4-[(1-ethylpyrazol-4-yl)methoxy]phenyl]methyl]ethanamine?
The IUPAC name of N-[[3,5-dibromo-4-[(1-ethylpyrazol-4-yl)methoxy]phenyl]methyl]ethanamine (CID 107742257) is N-[[3,5-dibromo-4-[(1-ethylpyrazol-4-yl)methoxy]phenyl]methyl]ethanamine.
What is the SMILES notation for N-[[3,5-dibromo-4-[(1-ethylpyrazol-4-yl)methoxy]phenyl]methyl]ethanamine?
The canonical SMILES for N-[[3,5-dibromo-4-[(1-ethylpyrazol-4-yl)methoxy]phenyl]methyl]ethanamine is CCNCc1cc(Br)c(OCc2cnn(CC)c2)c(Br)c1.
What is the InChIKey of N-[[3,5-dibromo-4-[(1-ethylpyrazol-4-yl)methoxy]phenyl]methyl]ethanamine?
The InChIKey is RESOFNXHVYKDLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19Br2N3O/c1-3-18-7-11-5-13(16)15(14(17)6-11)21-10-12-8-19-20(4-2)9-12/h5-6,8-9,18H,3-4,7,10H2,1-2H3.
What are the key properties of N-[[3,5-dibromo-4-[(1-ethylpyrazol-4-yl)methoxy]phenyl]methyl]ethanamine?
N-[[3,5-dibromo-4-[(1-ethylpyrazol-4-yl)methoxy]phenyl]methyl]ethanamine has a molecular weight of 417.15 g/mol, XLogP of 4.12, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3,5-dibromo-4-[(1-ethylpyrazol-4-yl)methoxy]phenyl]methyl]ethanamine is sourced from PubChem (CID 107742257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).