2-bromo-5-[[methyl-[(1-methylpyrazol-4-yl)methyl]amino]methyl]aniline

C13H17BrN4 — CID 115557082

IUPAC2-bromo-5-[[methyl-[(1-methylpyrazol-4-yl)methyl]amino]methyl]aniline
SMILESCN(Cc1ccc(Br)c(N)c1)Cc1cnn(C)c1
InChIInChI=1S/C13H17BrN4/c1-17(8-11-6-16-18(2)9-11)7-10-3-4-12(14)13(15)5-10/h3-6,9H,7-8,15H2,1-2H3
InChIKeyDHDWXWBKXIOFJN-UHFFFAOYSA-N
MW309.21 g/mol
LogP2.40
Rot. Bonds4

About 2-bromo-5-[[methyl-[(1-methylpyrazol-4-yl)methyl]amino]methyl]aniline

2-bromo-5-[[methyl-[(1-methylpyrazol-4-yl)methyl]amino]methyl]aniline (PubChem CID 115557082) has the molecular formula C13H17BrN4 and a molecular weight of 309.21 g/mol. Its IUPAC name is 2-bromo-5-[[methyl-[(1-methylpyrazol-4-yl)methyl]amino]methyl]aniline.

Molecular Properties

Compound Name2-bromo-5-[[methyl-[(1-methylpyrazol-4-yl)methyl]amino]methyl]aniline
PubChem CID115557082
Molecular FormulaC13H17BrN4
Molecular Weight309.21 g/mol
Exact Mass308.06
IUPAC Name2-bromo-5-[[methyl-[(1-methylpyrazol-4-yl)methyl]amino]methyl]aniline
SMILESCN(Cc1ccc(Br)c(N)c1)Cc1cnn(C)c1
InChIInChI=1S/C13H17BrN4/c1-17(8-11-6-16-18(2)9-11)7-10-3-4-12(14)13(15)5-10/h3-6,9H,7-8,15H2,1-2H3
InChIKeyDHDWXWBKXIOFJN-UHFFFAOYSA-N
XLogP2.40
TPSA47.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.21
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

[4-[[methyl-[(1-methylpyrazol-4-yl)methyl]amino]methyl]phenyl]methanamine
CID 61438389
1-(4-fluorophenyl)-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]methanamine
CID 22196060
2-bromo-5-[[(4-fluorophenyl)methyl-methylamino]methyl]aniline
CID 115557025
N,N-dimethyl-4-[[methyl-[(1-methylpyrazol-4-yl)methyl]amino]methyl]aniline
CID 75402177
3-[[methyl-[(1-methylpyrazol-4-yl)methyl]amino]methyl]naphthalen-2-amine
CID 61439662
2-[[methyl-[(1-methylpyrazol-4-yl)methyl]amino]methyl]pyridin-3-amine
CID 113447418
3-bromo-4-[[methyl-[(1-methylpyrazol-4-yl)methyl]amino]methyl]benzohydrazide
CID 102774650
3-bromo-2-N-methyl-2-N-[(1-methylpyrazol-4-yl)methyl]pyridine-2,5-diamine
CID 79532541
N-methyl-2-[4-[[methyl-[(1-methylpyrazol-4-yl)methyl]amino]methyl]phenyl]ethanamine
CID 105347516
2-bromo-5-[[cyclopentylmethyl(methyl)amino]methyl]aniline
CID 115557204
[4-fluoro-2-[[methyl-[(1-methylpyrazol-4-yl)methyl]amino]methyl]phenyl]methanamine
CID 64770261
N-methyl-5-[[methyl-[(1-methylpyrazol-4-yl)methyl]amino]methyl]pyridin-2-amine
CID 62208786

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-[[methyl-[(1-methylpyrazol-4-yl)methyl]amino]methyl]aniline?
The IUPAC name of 2-bromo-5-[[methyl-[(1-methylpyrazol-4-yl)methyl]amino]methyl]aniline (CID 115557082) is 2-bromo-5-[[methyl-[(1-methylpyrazol-4-yl)methyl]amino]methyl]aniline.
What is the SMILES notation for 2-bromo-5-[[methyl-[(1-methylpyrazol-4-yl)methyl]amino]methyl]aniline?
The canonical SMILES for 2-bromo-5-[[methyl-[(1-methylpyrazol-4-yl)methyl]amino]methyl]aniline is CN(Cc1ccc(Br)c(N)c1)Cc1cnn(C)c1.
What is the InChIKey of 2-bromo-5-[[methyl-[(1-methylpyrazol-4-yl)methyl]amino]methyl]aniline?
The InChIKey is DHDWXWBKXIOFJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN4/c1-17(8-11-6-16-18(2)9-11)7-10-3-4-12(14)13(15)5-10/h3-6,9H,7-8,15H2,1-2H3.
What are the key properties of 2-bromo-5-[[methyl-[(1-methylpyrazol-4-yl)methyl]amino]methyl]aniline?
2-bromo-5-[[methyl-[(1-methylpyrazol-4-yl)methyl]amino]methyl]aniline has a molecular weight of 309.21 g/mol, XLogP of 2.40, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-[[methyl-[(1-methylpyrazol-4-yl)methyl]amino]methyl]aniline is sourced from PubChem (CID 115557082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).