2-[(5-bromo-3-pyridinyl)methoxy]-3-methylaniline

C13H13BrN2O — CID 113454032

IUPAC2-[(5-bromo-3-pyridinyl)methoxy]-3-methylaniline
SMILESCc1cccc(N)c1OCc1cncc(Br)c1
InChIInChI=1S/C13H13BrN2O/c1-9-3-2-4-12(15)13(9)17-8-10-5-11(14)7-16-6-10/h2-7H,8,15H2,1H3
InChIKeyLGEMNJPIJFKQGL-UHFFFAOYSA-N
MW293.16 g/mol
LogP3.31
Rot. Bonds3

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

2-[(5-bromo-3-pyridinyl)methoxy]-3-methylaniline (PubChem CID 113454032) has the molecular formula C13H13BrN2O and a molecular weight of 293.16 g/mol. Its IUPAC name is 2-[(5-bromo-3-pyridinyl)methoxy]-3-methylaniline.

Molecular Properties

Compound Name2-[(5-bromo-3-pyridinyl)methoxy]-3-methylaniline
PubChem CID113454032
Molecular FormulaC13H13BrN2O
Molecular Weight293.16 g/mol
Exact Mass292.02
IUPAC Name2-[(5-bromo-3-pyridinyl)methoxy]-3-methylaniline
SMILESCc1cccc(N)c1OCc1cncc(Br)c1
InChIInChI=1S/C13H13BrN2O/c1-9-3-2-4-12(15)13(9)17-8-10-5-11(14)7-16-6-10/h2-7H,8,15H2,1H3
InChIKeyLGEMNJPIJFKQGL-UHFFFAOYSA-N
XLogP3.31
TPSA48.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.16
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(5-bromo-3-pyridinyl)methoxy]-3-fluoroaniline
CID 113458205
N-[[2-[(5-bromo-3-pyridinyl)methoxy]-3-methylphenyl]methyl]ethanamine
CID 104796465
[4-[(5-bromo-3-pyridinyl)methoxy]-3,5-dimethylphenyl]methanamine
CID 104796055
[2-[(5-bromo-3-pyridinyl)methoxy]-3-methoxyphenyl]methanamine
CID 104796178
3-bromo-5-[(2,4-dimethylphenoxy)methyl]pyridine
CID 115580431
3-[(5-bromo-3-pyridinyl)methoxy]-6-methylpyridin-2-amine
CID 104795924
2-[(5-bromo-3-pyridinyl)methoxy]-5-chloro-3-fluoroaniline
CID 114267715
3-bromo-5-[(2-methoxyphenoxy)methyl]pyridine
CID 115580496
3-bromo-5-[(4-bromophenoxy)methyl]pyridine
CID 115580483
3-bromo-5-[(2-bromo-6-nitrophenoxy)methyl]pyridine
CID 115741675
N-[[5-bromo-2-[(5-bromo-3-pyridinyl)methoxy]-3-methylphenyl]methyl]ethanamine
CID 104796493
3-bromo-5-[[3-(chloromethyl)phenoxy]methyl]pyridine
CID 104798995

Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-3-pyridinyl)methoxy]-3-methylaniline?
The IUPAC name of 2-[(5-bromo-3-pyridinyl)methoxy]-3-methylaniline (CID 113454032) is 2-[(5-bromo-3-pyridinyl)methoxy]-3-methylaniline.
What is the SMILES notation for 2-[(5-bromo-3-pyridinyl)methoxy]-3-methylaniline?
The canonical SMILES for 2-[(5-bromo-3-pyridinyl)methoxy]-3-methylaniline is Cc1cccc(N)c1OCc1cncc(Br)c1.
What is the InChIKey of 2-[(5-bromo-3-pyridinyl)methoxy]-3-methylaniline?
The InChIKey is LGEMNJPIJFKQGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN2O/c1-9-3-2-4-12(15)13(9)17-8-10-5-11(14)7-16-6-10/h2-7H,8,15H2,1H3.
What are the key properties of 2-[(5-bromo-3-pyridinyl)methoxy]-3-methylaniline?
2-[(5-bromo-3-pyridinyl)methoxy]-3-methylaniline has a molecular weight of 293.16 g/mol, XLogP of 3.31, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromo-3-pyridinyl)methoxy]-3-methylaniline is sourced from PubChem (CID 113454032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).