3-[(5-bromo-3-pyridinyl)methoxy]-4-chloroaniline

C12H10BrClN2O — CID 104795936

IUPAC3-[(5-bromo-3-pyridinyl)methoxy]-4-chloroaniline
SMILESNc1ccc(Cl)c(OCc2cncc(Br)c2)c1
InChIInChI=1S/C12H10BrClN2O/c13-9-3-8(5-16-6-9)7-17-12-4-10(15)1-2-11(12)14/h1-6H,7,15H2
InChIKeyPIYZYBWLQKYHJY-UHFFFAOYSA-N
MW313.58 g/mol
LogP3.66
Rot. Bonds3

About 3-[(5-bromo-3-pyridinyl)methoxy]-4-chloroaniline

3-[(5-bromo-3-pyridinyl)methoxy]-4-chloroaniline (PubChem CID 104795936) has the molecular formula C12H10BrClN2O and a molecular weight of 313.58 g/mol. Its IUPAC name is 3-[(5-bromo-3-pyridinyl)methoxy]-4-chloroaniline.

Molecular Properties

Compound Name3-[(5-bromo-3-pyridinyl)methoxy]-4-chloroaniline
PubChem CID104795936
Molecular FormulaC12H10BrClN2O
Molecular Weight313.58 g/mol
Exact Mass311.97
IUPAC Name3-[(5-bromo-3-pyridinyl)methoxy]-4-chloroaniline
SMILESNc1ccc(Cl)c(OCc2cncc(Br)c2)c1
InChIInChI=1S/C12H10BrClN2O/c13-9-3-8(5-16-6-9)7-17-12-4-10(15)1-2-11(12)14/h1-6H,7,15H2
InChIKeyPIYZYBWLQKYHJY-UHFFFAOYSA-N
XLogP3.66
TPSA48.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.58
LogP ≤ 53.66
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

3-bromo-5-[(2,4-dichlorophenoxy)methyl]pyridine
CID 115580492
3-[(5-bromo-2-chlorophenoxy)methyl]-5-methylpyridine
CID 102881286
3-bromo-5-[[3-chloro-2-(chloromethyl)phenoxy]methyl]pyridine
CID 104799200
3-[(5-bromo-3-pyridinyl)methoxy]-6-methylpyridin-2-amine
CID 104795924
3-bromo-5-[[2-(chloromethyl)phenoxy]methyl]pyridine
CID 104798982
4-chloro-3-[(3-chloro-4-fluorophenyl)methoxy]aniline
CID 103037684
3-bromo-5-[(2-methoxyphenoxy)methyl]pyridine
CID 115580496
3-bromo-5-[(3-chloro-4-fluorophenoxy)methyl]pyridine
CID 115580509
3-bromo-4-[(5-bromo-3-pyridinyl)methoxy]benzenesulfonyl chloride
CID 104796585
3-bromo-5-[(4-bromophenoxy)methyl]pyridine
CID 115580483
3-bromo-5-[(2,4-dimethylphenoxy)methyl]pyridine
CID 115580431
2-[4-[(5-bromo-3-pyridinyl)methoxy]-3-methoxyphenyl]ethanamine
CID 104807611

Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromo-3-pyridinyl)methoxy]-4-chloroaniline?
The IUPAC name of 3-[(5-bromo-3-pyridinyl)methoxy]-4-chloroaniline (CID 104795936) is 3-[(5-bromo-3-pyridinyl)methoxy]-4-chloroaniline.
What is the SMILES notation for 3-[(5-bromo-3-pyridinyl)methoxy]-4-chloroaniline?
The canonical SMILES for 3-[(5-bromo-3-pyridinyl)methoxy]-4-chloroaniline is Nc1ccc(Cl)c(OCc2cncc(Br)c2)c1.
What is the InChIKey of 3-[(5-bromo-3-pyridinyl)methoxy]-4-chloroaniline?
The InChIKey is PIYZYBWLQKYHJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrClN2O/c13-9-3-8(5-16-6-9)7-17-12-4-10(15)1-2-11(12)14/h1-6H,7,15H2.
What are the key properties of 3-[(5-bromo-3-pyridinyl)methoxy]-4-chloroaniline?
3-[(5-bromo-3-pyridinyl)methoxy]-4-chloroaniline has a molecular weight of 313.58 g/mol, XLogP of 3.66, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-bromo-3-pyridinyl)methoxy]-4-chloroaniline is sourced from PubChem (CID 104795936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).