5-bromo-3-chloro-N-[3-(chloromethyl)phenyl]pyridin-2-amine

C12H9BrCl2N2 — CID 103584097

IUPAC5-bromo-3-chloro-N-[3-(chloromethyl)phenyl]pyridin-2-amine
SMILESClCc1cccc(Nc2ncc(Br)cc2Cl)c1
InChIInChI=1S/C12H9BrCl2N2/c13-9-5-11(15)12(16-7-9)17-10-3-1-2-8(4-10)6-14/h1-5,7H,6H2,(H,16,17)
InChIKeyVQAGNGRPJLTFBD-UHFFFAOYSA-N
MW332.03 g/mol
LogP4.98
Rot. Bonds3

About 5-bromo-3-chloro-N-[3-(chloromethyl)phenyl]pyridin-2-amine

5-bromo-3-chloro-N-[3-(chloromethyl)phenyl]pyridin-2-amine (PubChem CID 103584097) has the molecular formula C12H9BrCl2N2 and a molecular weight of 332.03 g/mol. Its IUPAC name is 5-bromo-3-chloro-N-[3-(chloromethyl)phenyl]pyridin-2-amine.

Molecular Properties

Compound Name5-bromo-3-chloro-N-[3-(chloromethyl)phenyl]pyridin-2-amine
PubChem CID103584097
Molecular FormulaC12H9BrCl2N2
Molecular Weight332.03 g/mol
Exact Mass329.93
IUPAC Name5-bromo-3-chloro-N-[3-(chloromethyl)phenyl]pyridin-2-amine
SMILESClCc1cccc(Nc2ncc(Br)cc2Cl)c1
InChIInChI=1S/C12H9BrCl2N2/c13-9-5-11(15)12(16-7-9)17-10-3-1-2-8(4-10)6-14/h1-5,7H,6H2,(H,16,17)
InChIKeyVQAGNGRPJLTFBD-UHFFFAOYSA-N
XLogP4.98
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.03
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-chloro-N-[3-(chloromethyl)phenyl]pyridin-2-amine?
The IUPAC name of 5-bromo-3-chloro-N-[3-(chloromethyl)phenyl]pyridin-2-amine (CID 103584097) is 5-bromo-3-chloro-N-[3-(chloromethyl)phenyl]pyridin-2-amine.
What is the SMILES notation for 5-bromo-3-chloro-N-[3-(chloromethyl)phenyl]pyridin-2-amine?
The canonical SMILES for 5-bromo-3-chloro-N-[3-(chloromethyl)phenyl]pyridin-2-amine is ClCc1cccc(Nc2ncc(Br)cc2Cl)c1.
What is the InChIKey of 5-bromo-3-chloro-N-[3-(chloromethyl)phenyl]pyridin-2-amine?
The InChIKey is VQAGNGRPJLTFBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrCl2N2/c13-9-5-11(15)12(16-7-9)17-10-3-1-2-8(4-10)6-14/h1-5,7H,6H2,(H,16,17).
What are the key properties of 5-bromo-3-chloro-N-[3-(chloromethyl)phenyl]pyridin-2-amine?
5-bromo-3-chloro-N-[3-(chloromethyl)phenyl]pyridin-2-amine has a molecular weight of 332.03 g/mol, XLogP of 4.98, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-chloro-N-[3-(chloromethyl)phenyl]pyridin-2-amine is sourced from PubChem (CID 103584097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).