4-bromo-3-methoxy-N-[1-(1H-pyrazol-4-yl)ethyl]aniline

C12H14BrN3O — CID 114265813

IUPAC4-bromo-3-methoxy-N-[1-(1H-pyrazol-4-yl)ethyl]aniline
SMILESCOc1cc(NC(C)c2cn[nH]c2)ccc1Br
InChIInChI=1S/C12H14BrN3O/c1-8(9-6-14-15-7-9)16-10-3-4-11(13)12(5-10)17-2/h3-8,16H,1-2H3,(H,14,15)
InChIKeyIMHSHTHELVBUTJ-UHFFFAOYSA-N
MW296.17 g/mol
LogP3.35
Rot. Bonds4

About 4-bromo-3-methoxy-N-[1-(1H-pyrazol-4-yl)ethyl]aniline

4-bromo-3-methoxy-N-[1-(1H-pyrazol-4-yl)ethyl]aniline (PubChem CID 114265813) has the molecular formula C12H14BrN3O and a molecular weight of 296.17 g/mol. Its IUPAC name is 4-bromo-3-methoxy-N-[1-(1H-pyrazol-4-yl)ethyl]aniline.

Molecular Properties

Compound Name4-bromo-3-methoxy-N-[1-(1H-pyrazol-4-yl)ethyl]aniline
PubChem CID114265813
Molecular FormulaC12H14BrN3O
Molecular Weight296.17 g/mol
Exact Mass295.03
IUPAC Name4-bromo-3-methoxy-N-[1-(1H-pyrazol-4-yl)ethyl]aniline
SMILESCOc1cc(NC(C)c2cn[nH]c2)ccc1Br
InChIInChI=1S/C12H14BrN3O/c1-8(9-6-14-15-7-9)16-10-3-4-11(13)12(5-10)17-2/h3-8,16H,1-2H3,(H,14,15)
InChIKeyIMHSHTHELVBUTJ-UHFFFAOYSA-N
XLogP3.35
TPSA49.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.17
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-bromo-N-[1-(3,5-difluorophenyl)ethyl]-3-methoxyaniline
CID 82857420
4-[1-(4-bromo-3-methoxyanilino)ethyl]benzonitrile
CID 82858531
4-bromo-3-methoxy-N-[1-(3-methylphenyl)ethyl]aniline
CID 82857351
4-bromo-N-[1-(2,5-dimethylphenyl)ethyl]-3-methoxyaniline
CID 82858351
4-nitro-3-propan-2-yloxy-N-[1-(1H-pyrazol-4-yl)ethyl]aniline
CID 106544716
4-bromo-N-[1-(furan-2-yl)ethyl]-3-methoxyaniline
CID 82857963
4-N-[1-(1H-pyrazol-4-yl)ethyl]-2-(trifluoromethyl)benzene-1,4-diamine
CID 106217097
4-bromo-N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-3-methoxyaniline
CID 82857898
N-[1-(3-bromo-4-methoxyphenyl)ethyl]-1H-indazol-6-amine
CID 43790611
4-bromo-N-[1-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-methoxyaniline
CID 82859890
3-methoxy-1-N-[1-(1H-pyrazol-4-yl)ethyl]benzene-1,2-diamine
CID 106217181
3-[1-(1H-pyrazol-4-yl)ethylamino]benzonitrile
CID 106214258

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-methoxy-N-[1-(1H-pyrazol-4-yl)ethyl]aniline?
The IUPAC name of 4-bromo-3-methoxy-N-[1-(1H-pyrazol-4-yl)ethyl]aniline (CID 114265813) is 4-bromo-3-methoxy-N-[1-(1H-pyrazol-4-yl)ethyl]aniline.
What is the SMILES notation for 4-bromo-3-methoxy-N-[1-(1H-pyrazol-4-yl)ethyl]aniline?
The canonical SMILES for 4-bromo-3-methoxy-N-[1-(1H-pyrazol-4-yl)ethyl]aniline is COc1cc(NC(C)c2cn[nH]c2)ccc1Br.
What is the InChIKey of 4-bromo-3-methoxy-N-[1-(1H-pyrazol-4-yl)ethyl]aniline?
The InChIKey is IMHSHTHELVBUTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN3O/c1-8(9-6-14-15-7-9)16-10-3-4-11(13)12(5-10)17-2/h3-8,16H,1-2H3,(H,14,15).
What are the key properties of 4-bromo-3-methoxy-N-[1-(1H-pyrazol-4-yl)ethyl]aniline?
4-bromo-3-methoxy-N-[1-(1H-pyrazol-4-yl)ethyl]aniline has a molecular weight of 296.17 g/mol, XLogP of 3.35, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-methoxy-N-[1-(1H-pyrazol-4-yl)ethyl]aniline is sourced from PubChem (CID 114265813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).