2,5-dibromo-N-[(3-methyl-2-pyridinyl)methyl]aniline

C13H12Br2N2 — CID 112650097

IUPAC2,5-dibromo-N-[(3-methyl-2-pyridinyl)methyl]aniline
SMILESCc1cccnc1CNc1cc(Br)ccc1Br
InChIInChI=1S/C13H12Br2N2/c1-9-3-2-6-16-13(9)8-17-12-7-10(14)4-5-11(12)15/h2-7,17H,8H2,1H3
InChIKeyABVNQYUKHUHIJS-UHFFFAOYSA-N
MW356.06 g/mol
LogP4.53
Rot. Bonds3

About 2,5-dibromo-N-[(3-methyl-2-pyridinyl)methyl]aniline

2,5-dibromo-N-[(3-methyl-2-pyridinyl)methyl]aniline (PubChem CID 112650097) has the molecular formula C13H12Br2N2 and a molecular weight of 356.06 g/mol. Its IUPAC name is 2,5-dibromo-N-[(3-methyl-2-pyridinyl)methyl]aniline.

Molecular Properties

Compound Name2,5-dibromo-N-[(3-methyl-2-pyridinyl)methyl]aniline
PubChem CID112650097
Molecular FormulaC13H12Br2N2
Molecular Weight356.06 g/mol
Exact Mass353.94
IUPAC Name2,5-dibromo-N-[(3-methyl-2-pyridinyl)methyl]aniline
SMILESCc1cccnc1CNc1cc(Br)ccc1Br
InChIInChI=1S/C13H12Br2N2/c1-9-3-2-6-16-13(9)8-17-12-7-10(14)4-5-11(12)15/h2-7,17H,8H2,1H3
InChIKeyABVNQYUKHUHIJS-UHFFFAOYSA-N
XLogP4.53
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.06
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,5-dibromo-N-[(3-methyl-2-pyridinyl)methyl]aniline?
The IUPAC name of 2,5-dibromo-N-[(3-methyl-2-pyridinyl)methyl]aniline (CID 112650097) is 2,5-dibromo-N-[(3-methyl-2-pyridinyl)methyl]aniline.
What is the SMILES notation for 2,5-dibromo-N-[(3-methyl-2-pyridinyl)methyl]aniline?
The canonical SMILES for 2,5-dibromo-N-[(3-methyl-2-pyridinyl)methyl]aniline is Cc1cccnc1CNc1cc(Br)ccc1Br.
What is the InChIKey of 2,5-dibromo-N-[(3-methyl-2-pyridinyl)methyl]aniline?
The InChIKey is ABVNQYUKHUHIJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12Br2N2/c1-9-3-2-6-16-13(9)8-17-12-7-10(14)4-5-11(12)15/h2-7,17H,8H2,1H3.
What are the key properties of 2,5-dibromo-N-[(3-methyl-2-pyridinyl)methyl]aniline?
2,5-dibromo-N-[(3-methyl-2-pyridinyl)methyl]aniline has a molecular weight of 356.06 g/mol, XLogP of 4.53, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dibromo-N-[(3-methyl-2-pyridinyl)methyl]aniline is sourced from PubChem (CID 112650097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).