3-bromo-N-[(5-bromo-3-pyridinyl)methyl]-2-methylaniline

C13H12Br2N2 — CID 104857012

IUPAC3-bromo-N-[(5-bromo-3-pyridinyl)methyl]-2-methylaniline
SMILESCc1c(Br)cccc1NCc1cncc(Br)c1
InChIInChI=1S/C13H12Br2N2/c1-9-12(15)3-2-4-13(9)17-7-10-5-11(14)8-16-6-10/h2-6,8,17H,7H2,1H3
InChIKeyKJMUORQFTCSZOP-UHFFFAOYSA-N
MW356.06 g/mol
LogP4.53
Rot. Bonds3

About 3-bromo-N-[(5-bromo-3-pyridinyl)methyl]-2-methylaniline

3-bromo-N-[(5-bromo-3-pyridinyl)methyl]-2-methylaniline (PubChem CID 104857012) has the molecular formula C13H12Br2N2 and a molecular weight of 356.06 g/mol. Its IUPAC name is 3-bromo-N-[(5-bromo-3-pyridinyl)methyl]-2-methylaniline.

Molecular Properties

Compound Name3-bromo-N-[(5-bromo-3-pyridinyl)methyl]-2-methylaniline
PubChem CID104857012
Molecular FormulaC13H12Br2N2
Molecular Weight356.06 g/mol
Exact Mass353.94
IUPAC Name3-bromo-N-[(5-bromo-3-pyridinyl)methyl]-2-methylaniline
SMILESCc1c(Br)cccc1NCc1cncc(Br)c1
InChIInChI=1S/C13H12Br2N2/c1-9-12(15)3-2-4-13(9)17-7-10-5-11(14)8-16-6-10/h2-6,8,17H,7H2,1H3
InChIKeyKJMUORQFTCSZOP-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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Related Compounds

3-bromo-2-methyl-N-[(5-methyl-3-pyridinyl)methyl]aniline
CID 107634111
3-bromo-N-[(3-bromophenyl)methyl]-2-methylaniline
CID 107630044
3-bromo-N-[(5-bromo-3-pyridinyl)methyl]-2-(methoxymethyl)aniline
CID 104796784
2-bromo-N-[(5-bromo-3-pyridinyl)methyl]-5-methylaniline
CID 104797103
4-[(3-bromo-2-methylanilino)methyl]-2,6-dimethylphenol
CID 107629630
N-[(5-bromo-3-pyridinyl)methyl]-2,4-dimethylaniline
CID 104796608
3-bromo-2-methyl-N-[(4-trimethylsilylphenyl)methyl]aniline
CID 107633546
4-bromo-N-[(5-bromo-3-pyridinyl)methyl]-3-methylaniline
CID 104796643
3-bromo-N-[[4-(dimethylamino)phenyl]methyl]-2-methylaniline
CID 107630152
N-[(5-bromo-3-pyridinyl)methyl]-3,4-dimethylaniline
CID 104796669
N-[(5-bromo-3-pyridinyl)methyl]-1-(3-methylphenyl)methanamine
CID 104796752
3-[(3-bromo-2-methylanilino)methyl]benzonitrile
CID 103731134

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[(5-bromo-3-pyridinyl)methyl]-2-methylaniline?
The IUPAC name of 3-bromo-N-[(5-bromo-3-pyridinyl)methyl]-2-methylaniline (CID 104857012) is 3-bromo-N-[(5-bromo-3-pyridinyl)methyl]-2-methylaniline.
What is the SMILES notation for 3-bromo-N-[(5-bromo-3-pyridinyl)methyl]-2-methylaniline?
The canonical SMILES for 3-bromo-N-[(5-bromo-3-pyridinyl)methyl]-2-methylaniline is Cc1c(Br)cccc1NCc1cncc(Br)c1.
What is the InChIKey of 3-bromo-N-[(5-bromo-3-pyridinyl)methyl]-2-methylaniline?
The InChIKey is KJMUORQFTCSZOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12Br2N2/c1-9-12(15)3-2-4-13(9)17-7-10-5-11(14)8-16-6-10/h2-6,8,17H,7H2,1H3.
What are the key properties of 3-bromo-N-[(5-bromo-3-pyridinyl)methyl]-2-methylaniline?
3-bromo-N-[(5-bromo-3-pyridinyl)methyl]-2-methylaniline 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 3-bromo-N-[(5-bromo-3-pyridinyl)methyl]-2-methylaniline is sourced from PubChem (CID 104857012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).