2,6-dibromo-4-methyl-N-[(1-pentan-3-ylpyrazol-3-yl)methyl]aniline

C16H21Br2N3 — CID 64800837

IUPAC2,6-dibromo-4-methyl-N-[(1-pentan-3-ylpyrazol-3-yl)methyl]aniline
SMILESCCC(CC)n1ccc(CNc2c(Br)cc(C)cc2Br)n1
InChIInChI=1S/C16H21Br2N3/c1-4-13(5-2)21-7-6-12(20-21)10-19-16-14(17)8-11(3)9-15(16)18/h6-9,13,19H,4-5,10H2,1-3H3
InChIKeyHBVJYWRTRUVAPK-UHFFFAOYSA-N
MW415.17 g/mol
LogP5.69
Rot. Bonds6

About 2,6-dibromo-4-methyl-N-[(1-pentan-3-ylpyrazol-3-yl)methyl]aniline

2,6-dibromo-4-methyl-N-[(1-pentan-3-ylpyrazol-3-yl)methyl]aniline (PubChem CID 64800837) has the molecular formula C16H21Br2N3 and a molecular weight of 415.17 g/mol. Its IUPAC name is 2,6-dibromo-4-methyl-N-[(1-pentan-3-ylpyrazol-3-yl)methyl]aniline.

Molecular Properties

Compound Name2,6-dibromo-4-methyl-N-[(1-pentan-3-ylpyrazol-3-yl)methyl]aniline
PubChem CID64800837
Molecular FormulaC16H21Br2N3
Molecular Weight415.17 g/mol
Exact Mass413.01
IUPAC Name2,6-dibromo-4-methyl-N-[(1-pentan-3-ylpyrazol-3-yl)methyl]aniline
SMILESCCC(CC)n1ccc(CNc2c(Br)cc(C)cc2Br)n1
InChIInChI=1S/C16H21Br2N3/c1-4-13(5-2)21-7-6-12(20-21)10-19-16-14(17)8-11(3)9-15(16)18/h6-9,13,19H,4-5,10H2,1-3H3
InChIKeyHBVJYWRTRUVAPK-UHFFFAOYSA-N
XLogP5.69
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.17
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2,6-dibromo-4-methyl-N-[(1-pentan-3-ylpyrazol-3-yl)methyl]aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,4-dimethyl-N-[(1-pentan-3-ylpyrazol-3-yl)methyl]aniline
CID 64800231
4-bromo-3-fluoro-N-[(1-pentan-3-ylpyrazol-3-yl)methyl]aniline
CID 65437901
2-chloro-4-methyl-N-[(1-pentan-3-ylpyrazol-3-yl)methyl]aniline
CID 64801604
5-chloro-2-methyl-N-[(1-pentan-3-ylpyrazol-3-yl)methyl]aniline
CID 64799073
5-bromo-2-methoxy-N-[(1-pentan-3-ylpyrazol-3-yl)methyl]aniline
CID 64800296
1,3-dimethyl-N-[(1-pentan-3-ylpyrazol-3-yl)methyl]pyrazol-4-amine
CID 102805025
3-(bromomethyl)-1-pentan-3-ylpyrazole
CID 81222884
N-[(1-pentan-3-ylpyrazol-3-yl)methyl]thiophen-3-amine
CID 66351054
(1S)-1-(4-methylphenyl)-N-[(1-pentan-3-ylpyrazol-3-yl)methyl]ethanamine
CID 81349612
3-methyl-N-[(1-pentan-3-ylpyrazol-3-yl)methyl]pentan-2-amine
CID 64801245
1-[(1-pentan-3-ylpyrazol-3-yl)methylamino]propan-2-ol
CID 64801613
1-chloro-2-methyl-N-[(1-pentan-3-ylpyrazol-3-yl)methyl]butan-2-amine
CID 65024614

Frequently Asked Questions

What is the IUPAC name of 2,6-dibromo-4-methyl-N-[(1-pentan-3-ylpyrazol-3-yl)methyl]aniline?
The IUPAC name of 2,6-dibromo-4-methyl-N-[(1-pentan-3-ylpyrazol-3-yl)methyl]aniline (CID 64800837) is 2,6-dibromo-4-methyl-N-[(1-pentan-3-ylpyrazol-3-yl)methyl]aniline.
What is the SMILES notation for 2,6-dibromo-4-methyl-N-[(1-pentan-3-ylpyrazol-3-yl)methyl]aniline?
The canonical SMILES for 2,6-dibromo-4-methyl-N-[(1-pentan-3-ylpyrazol-3-yl)methyl]aniline is CCC(CC)n1ccc(CNc2c(Br)cc(C)cc2Br)n1.
What is the InChIKey of 2,6-dibromo-4-methyl-N-[(1-pentan-3-ylpyrazol-3-yl)methyl]aniline?
The InChIKey is HBVJYWRTRUVAPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21Br2N3/c1-4-13(5-2)21-7-6-12(20-21)10-19-16-14(17)8-11(3)9-15(16)18/h6-9,13,19H,4-5,10H2,1-3H3.
What are the key properties of 2,6-dibromo-4-methyl-N-[(1-pentan-3-ylpyrazol-3-yl)methyl]aniline?
2,6-dibromo-4-methyl-N-[(1-pentan-3-ylpyrazol-3-yl)methyl]aniline has a molecular weight of 415.17 g/mol, XLogP of 5.69, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dibromo-4-methyl-N-[(1-pentan-3-ylpyrazol-3-yl)methyl]aniline is sourced from PubChem (CID 64800837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).