4-bromo-3-methyl-N-(pyridin-2-ylmethyl)aniline

C13H13BrN2 — CID 872016

IUPAC4-bromo-3-methyl-N-(pyridin-2-ylmethyl)aniline
SMILESCc1cc(NCc2ccccn2)ccc1Br
InChIInChI=1S/C13H13BrN2/c1-10-8-11(5-6-13(10)14)16-9-12-4-2-3-7-15-12/h2-8,16H,9H2,1H3
InChIKeyUOHWUQBNVLHKLT-UHFFFAOYSA-N
MW277.17 g/mol
LogP3.76
Rot. Bonds3

About 4-bromo-3-methyl-N-(pyridin-2-ylmethyl)aniline

4-bromo-3-methyl-N-(pyridin-2-ylmethyl)aniline (PubChem CID 872016) has the molecular formula C13H13BrN2 and a molecular weight of 277.17 g/mol. Its IUPAC name is 4-bromo-3-methyl-N-(pyridin-2-ylmethyl)aniline.

Molecular Properties

Compound Name4-bromo-3-methyl-N-(pyridin-2-ylmethyl)aniline
PubChem CID872016
Molecular FormulaC13H13BrN2
Molecular Weight277.17 g/mol
Exact Mass276.03
IUPAC Name4-bromo-3-methyl-N-(pyridin-2-ylmethyl)aniline
SMILESCc1cc(NCc2ccccn2)ccc1Br
InChIInChI=1S/C13H13BrN2/c1-10-8-11(5-6-13(10)14)16-9-12-4-2-3-7-15-12/h2-8,16H,9H2,1H3
InChIKeyUOHWUQBNVLHKLT-UHFFFAOYSA-N
XLogP3.76
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.17
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 4-bromo-3-methyl-N-(pyridin-2-ylmethyl)aniline with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-methyl-N-(pyridin-2-ylmethyl)aniline?
The IUPAC name of 4-bromo-3-methyl-N-(pyridin-2-ylmethyl)aniline (CID 872016) is 4-bromo-3-methyl-N-(pyridin-2-ylmethyl)aniline.
What is the SMILES notation for 4-bromo-3-methyl-N-(pyridin-2-ylmethyl)aniline?
The canonical SMILES for 4-bromo-3-methyl-N-(pyridin-2-ylmethyl)aniline is Cc1cc(NCc2ccccn2)ccc1Br.
What is the InChIKey of 4-bromo-3-methyl-N-(pyridin-2-ylmethyl)aniline?
The InChIKey is UOHWUQBNVLHKLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN2/c1-10-8-11(5-6-13(10)14)16-9-12-4-2-3-7-15-12/h2-8,16H,9H2,1H3.
What are the key properties of 4-bromo-3-methyl-N-(pyridin-2-ylmethyl)aniline?
4-bromo-3-methyl-N-(pyridin-2-ylmethyl)aniline has a molecular weight of 277.17 g/mol, XLogP of 3.76, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-methyl-N-(pyridin-2-ylmethyl)aniline is sourced from PubChem (CID 872016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).