2-bromo-4-methyl-N-[(1-methylpyrazol-3-yl)methyl]aniline

C12H14BrN3 — CID 82867128

IUPAC2-bromo-4-methyl-N-[(1-methylpyrazol-3-yl)methyl]aniline
SMILESCc1ccc(NCc2ccn(C)n2)c(Br)c1
InChIInChI=1S/C12H14BrN3/c1-9-3-4-12(11(13)7-9)14-8-10-5-6-16(2)15-10/h3-7,14H,8H2,1-2H3
InChIKeyWBBSGFNHHMLTCL-UHFFFAOYSA-N
MW280.17 g/mol
LogP3.10
Rot. Bonds3

About 2-bromo-4-methyl-N-[(1-methylpyrazol-3-yl)methyl]aniline

2-bromo-4-methyl-N-[(1-methylpyrazol-3-yl)methyl]aniline (PubChem CID 82867128) has the molecular formula C12H14BrN3 and a molecular weight of 280.17 g/mol. Its IUPAC name is 2-bromo-4-methyl-N-[(1-methylpyrazol-3-yl)methyl]aniline.

Molecular Properties

Compound Name2-bromo-4-methyl-N-[(1-methylpyrazol-3-yl)methyl]aniline
PubChem CID82867128
Molecular FormulaC12H14BrN3
Molecular Weight280.17 g/mol
Exact Mass279.04
IUPAC Name2-bromo-4-methyl-N-[(1-methylpyrazol-3-yl)methyl]aniline
SMILESCc1ccc(NCc2ccn(C)n2)c(Br)c1
InChIInChI=1S/C12H14BrN3/c1-9-3-4-12(11(13)7-9)14-8-10-5-6-16(2)15-10/h3-7,14H,8H2,1-2H3
InChIKeyWBBSGFNHHMLTCL-UHFFFAOYSA-N
XLogP3.10
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.17
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-bromo-4-methyl-N-[(1-methylpyrazol-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-bromo-4-methyl-N-[(1-methylpyrazol-3-yl)methyl]benzamide
CID 82872826
5-methyl-N-[(1-methylpyrazol-3-yl)methyl]-2-nitroaniline
CID 82873278
4-iodo-2-methyl-N-[(1-methylpyrazol-3-yl)methyl]aniline
CID 115909524
4-bromo-3,5-dimethyl-N-[(1-methylpyrazol-3-yl)methyl]aniline
CID 103579685
5-methyl-N-[(1-methylpyrazol-3-yl)methyl]pyridin-3-amine
CID 115748880
4-chloro-2-fluoro-N-[(1-methylpyrazol-3-yl)methyl]aniline
CID 82866817
[1-(2-bromo-4-methylphenyl)-2-(1-methylpyrazol-3-yl)ethyl]hydrazine
CID 105329498
2,4-dimethyl-N-[(1-pentan-3-ylpyrazol-3-yl)methyl]aniline
CID 64800231
N-benzyl-2-bromo-4-methylaniline
CID 11242845
2-fluoro-N-[(1-methylpyrazol-3-yl)methyl]aniline
CID 19619185
1-(2-bromo-4-methylphenyl)-N-ethyl-2-(1-methylpyrazol-3-yl)ethanamine
CID 105025394
N-[(1-ethylpyrazol-3-yl)methyl]-2,4-dimethylaniline
CID 19619205

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-methyl-N-[(1-methylpyrazol-3-yl)methyl]aniline?
The IUPAC name of 2-bromo-4-methyl-N-[(1-methylpyrazol-3-yl)methyl]aniline (CID 82867128) is 2-bromo-4-methyl-N-[(1-methylpyrazol-3-yl)methyl]aniline.
What is the SMILES notation for 2-bromo-4-methyl-N-[(1-methylpyrazol-3-yl)methyl]aniline?
The canonical SMILES for 2-bromo-4-methyl-N-[(1-methylpyrazol-3-yl)methyl]aniline is Cc1ccc(NCc2ccn(C)n2)c(Br)c1.
What is the InChIKey of 2-bromo-4-methyl-N-[(1-methylpyrazol-3-yl)methyl]aniline?
The InChIKey is WBBSGFNHHMLTCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN3/c1-9-3-4-12(11(13)7-9)14-8-10-5-6-16(2)15-10/h3-7,14H,8H2,1-2H3.
What are the key properties of 2-bromo-4-methyl-N-[(1-methylpyrazol-3-yl)methyl]aniline?
2-bromo-4-methyl-N-[(1-methylpyrazol-3-yl)methyl]aniline has a molecular weight of 280.17 g/mol, XLogP of 3.10, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-methyl-N-[(1-methylpyrazol-3-yl)methyl]aniline is sourced from PubChem (CID 82867128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).