4-bromo-N-[(1-butan-2-ylpyrazol-3-yl)methyl]-2-ethylaniline

C16H22BrN3 — CID 81292942

IUPAC4-bromo-N-[(1-butan-2-ylpyrazol-3-yl)methyl]-2-ethylaniline
SMILESCCc1cc(Br)ccc1NCc1ccn(C(C)CC)n1
InChIInChI=1S/C16H22BrN3/c1-4-12(3)20-9-8-15(19-20)11-18-16-7-6-14(17)10-13(16)5-2/h6-10,12,18H,4-5,11H2,1-3H3
InChIKeySLVRPSFBUGXXEX-UHFFFAOYSA-N
MW336.28 g/mol
LogP4.79
Rot. Bonds6

About 4-bromo-N-[(1-butan-2-ylpyrazol-3-yl)methyl]-2-ethylaniline

4-bromo-N-[(1-butan-2-ylpyrazol-3-yl)methyl]-2-ethylaniline (PubChem CID 81292942) has the molecular formula C16H22BrN3 and a molecular weight of 336.28 g/mol. Its IUPAC name is 4-bromo-N-[(1-butan-2-ylpyrazol-3-yl)methyl]-2-ethylaniline.

Molecular Properties

Compound Name4-bromo-N-[(1-butan-2-ylpyrazol-3-yl)methyl]-2-ethylaniline
PubChem CID81292942
Molecular FormulaC16H22BrN3
Molecular Weight336.28 g/mol
Exact Mass335.10
IUPAC Name4-bromo-N-[(1-butan-2-ylpyrazol-3-yl)methyl]-2-ethylaniline
SMILESCCc1cc(Br)ccc1NCc1ccn(C(C)CC)n1
InChIInChI=1S/C16H22BrN3/c1-4-12(3)20-9-8-15(19-20)11-18-16-7-6-14(17)10-13(16)5-2/h6-10,12,18H,4-5,11H2,1-3H3
InChIKeySLVRPSFBUGXXEX-UHFFFAOYSA-N
XLogP4.79
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.28
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-bromo-N-[(1-butan-2-ylpyrazol-3-yl)methyl]-2-chloroaniline
CID 64799684
5-bromo-2-[(1-butan-2-ylpyrazol-3-yl)methylamino]benzonitrile
CID 82708355
4-bromo-2-[(1-butan-2-ylpyrazol-3-yl)methylamino]benzonitrile
CID 107797835
2-bromo-N-[(1-butan-2-ylpyrazol-3-yl)methyl]-4-fluoroaniline
CID 64801409
5-bromo-2-methoxy-N-[(1-pentan-3-ylpyrazol-3-yl)methyl]aniline
CID 64800296
(1R)-1-(4-bromophenyl)-N-[(1-butan-2-ylpyrazol-3-yl)methyl]ethanamine
CID 81359149
N-[(1-butan-2-ylpyrazol-3-yl)methyl]-2,3,5-trifluoroaniline
CID 64801085
N-[(1-butan-2-ylpyrazol-3-yl)methyl]-5-chloro-2-methoxyaniline
CID 64800625
4-bromo-2-ethyl-N-(2-methylpropyl)aniline
CID 81292281
1-(3-bromophenyl)-2-(1-butan-2-ylpyrazol-3-yl)ethanone
CID 64783155
4-bromo-N-[(1-butan-2-ylpyrazol-3-yl)methyl]butan-2-amine
CID 83188395
4-bromo-N-[(5-bromo-2-methoxyphenyl)methyl]-2-ethylaniline
CID 81291722

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(1-butan-2-ylpyrazol-3-yl)methyl]-2-ethylaniline?
The IUPAC name of 4-bromo-N-[(1-butan-2-ylpyrazol-3-yl)methyl]-2-ethylaniline (CID 81292942) is 4-bromo-N-[(1-butan-2-ylpyrazol-3-yl)methyl]-2-ethylaniline.
What is the SMILES notation for 4-bromo-N-[(1-butan-2-ylpyrazol-3-yl)methyl]-2-ethylaniline?
The canonical SMILES for 4-bromo-N-[(1-butan-2-ylpyrazol-3-yl)methyl]-2-ethylaniline is CCc1cc(Br)ccc1NCc1ccn(C(C)CC)n1.
What is the InChIKey of 4-bromo-N-[(1-butan-2-ylpyrazol-3-yl)methyl]-2-ethylaniline?
The InChIKey is SLVRPSFBUGXXEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrN3/c1-4-12(3)20-9-8-15(19-20)11-18-16-7-6-14(17)10-13(16)5-2/h6-10,12,18H,4-5,11H2,1-3H3.
What are the key properties of 4-bromo-N-[(1-butan-2-ylpyrazol-3-yl)methyl]-2-ethylaniline?
4-bromo-N-[(1-butan-2-ylpyrazol-3-yl)methyl]-2-ethylaniline has a molecular weight of 336.28 g/mol, XLogP of 4.79, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(1-butan-2-ylpyrazol-3-yl)methyl]-2-ethylaniline is sourced from PubChem (CID 81292942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).