3-bromo-5-chloro-2-ethoxy-N-[(1-ethylpyrazol-4-yl)methyl]aniline

C14H17BrClN3O — CID 103818230

IUPAC3-bromo-5-chloro-2-ethoxy-N-[(1-ethylpyrazol-4-yl)methyl]aniline
SMILESCCOc1c(Br)cc(Cl)cc1NCc1cnn(CC)c1
InChIInChI=1S/C14H17BrClN3O/c1-3-19-9-10(8-18-19)7-17-13-6-11(16)5-12(15)14(13)20-4-2/h5-6,8-9,17H,3-4,7H2,1-2H3
InChIKeyCEVYOOUOAAPCIY-UHFFFAOYSA-N
MW358.67 g/mol
LogP4.33
Rot. Bonds6

About 3-bromo-5-chloro-2-ethoxy-N-[(1-ethylpyrazol-4-yl)methyl]aniline

3-bromo-5-chloro-2-ethoxy-N-[(1-ethylpyrazol-4-yl)methyl]aniline (PubChem CID 103818230) has the molecular formula C14H17BrClN3O and a molecular weight of 358.67 g/mol. Its IUPAC name is 3-bromo-5-chloro-2-ethoxy-N-[(1-ethylpyrazol-4-yl)methyl]aniline.

Molecular Properties

Compound Name3-bromo-5-chloro-2-ethoxy-N-[(1-ethylpyrazol-4-yl)methyl]aniline
PubChem CID103818230
Molecular FormulaC14H17BrClN3O
Molecular Weight358.67 g/mol
Exact Mass357.02
IUPAC Name3-bromo-5-chloro-2-ethoxy-N-[(1-ethylpyrazol-4-yl)methyl]aniline
SMILESCCOc1c(Br)cc(Cl)cc1NCc1cnn(CC)c1
InChIInChI=1S/C14H17BrClN3O/c1-3-19-9-10(8-18-19)7-17-13-6-11(16)5-12(15)14(13)20-4-2/h5-6,8-9,17H,3-4,7H2,1-2H3
InChIKeyCEVYOOUOAAPCIY-UHFFFAOYSA-N
XLogP4.33
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.67
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-benzyl-3-bromo-5-chloro-2-ethoxyaniline
CID 43690745
3-bromo-5-chloro-N-[(3,5-difluorophenyl)methyl]-2-ethoxyaniline
CID 106528343
3-bromo-5-chloro-2-ethoxy-N-[(6-methoxy-3-pyridinyl)methyl]aniline
CID 114936473
3-bromo-5-chloro-2-ethoxy-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]aniline
CID 75512729
2,5-diethoxy-N-[(1-ethylpyrazol-4-yl)methyl]aniline
CID 62128291
N-[[3,5-dibromo-4-[(1-ethylpyrazol-4-yl)methoxy]phenyl]methyl]ethanamine
CID 107742257
2-bromo-5-chloro-N-[(1-propylpyrazol-4-yl)methyl]pyridin-3-amine
CID 112749961
3-bromo-5-chloro-2-ethoxy-N-(1,3-thiazol-4-ylmethyl)aniline
CID 61169650
3-bromo-5-chloro-N-[(2,4-dichlorophenyl)methyl]-2-ethoxyaniline
CID 43690723
2,4,6-tribromo-N-[(1-ethylpyrazol-4-yl)methyl]aniline
CID 62126001
3-bromo-5-chloro-N-(cyclopropylmethyl)-2-ethoxyaniline
CID 43690788
2-bromo-5-chloro-N-[(3,5-dibromo-4-ethoxyphenyl)methyl]aniline
CID 81268819

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-chloro-2-ethoxy-N-[(1-ethylpyrazol-4-yl)methyl]aniline?
The IUPAC name of 3-bromo-5-chloro-2-ethoxy-N-[(1-ethylpyrazol-4-yl)methyl]aniline (CID 103818230) is 3-bromo-5-chloro-2-ethoxy-N-[(1-ethylpyrazol-4-yl)methyl]aniline.
What is the SMILES notation for 3-bromo-5-chloro-2-ethoxy-N-[(1-ethylpyrazol-4-yl)methyl]aniline?
The canonical SMILES for 3-bromo-5-chloro-2-ethoxy-N-[(1-ethylpyrazol-4-yl)methyl]aniline is CCOc1c(Br)cc(Cl)cc1NCc1cnn(CC)c1.
What is the InChIKey of 3-bromo-5-chloro-2-ethoxy-N-[(1-ethylpyrazol-4-yl)methyl]aniline?
The InChIKey is CEVYOOUOAAPCIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrClN3O/c1-3-19-9-10(8-18-19)7-17-13-6-11(16)5-12(15)14(13)20-4-2/h5-6,8-9,17H,3-4,7H2,1-2H3.
What are the key properties of 3-bromo-5-chloro-2-ethoxy-N-[(1-ethylpyrazol-4-yl)methyl]aniline?
3-bromo-5-chloro-2-ethoxy-N-[(1-ethylpyrazol-4-yl)methyl]aniline has a molecular weight of 358.67 g/mol, XLogP of 4.33, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-chloro-2-ethoxy-N-[(1-ethylpyrazol-4-yl)methyl]aniline is sourced from PubChem (CID 103818230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).