N-[(4-aminophenyl)methyl]-5-bromo-3-chloropyridin-2-amine

C12H11BrClN3 — CID 103582888

IUPACN-[(4-aminophenyl)methyl]-5-bromo-3-chloropyridin-2-amine
SMILESNc1ccc(CNc2ncc(Br)cc2Cl)cc1
InChIInChI=1S/C12H11BrClN3/c13-9-5-11(14)12(17-7-9)16-6-8-1-3-10(15)4-2-8/h1-5,7H,6,15H2,(H,16,17)
InChIKeyTXHVLCNZOHMOIU-UHFFFAOYSA-N
MW312.60 g/mol
LogP3.69
Rot. Bonds3

About N-[(4-aminophenyl)methyl]-5-bromo-3-chloropyridin-2-amine

N-[(4-aminophenyl)methyl]-5-bromo-3-chloropyridin-2-amine (PubChem CID 103582888) has the molecular formula C12H11BrClN3 and a molecular weight of 312.60 g/mol. Its IUPAC name is N-[(4-aminophenyl)methyl]-5-bromo-3-chloropyridin-2-amine.

Molecular Properties

Compound NameN-[(4-aminophenyl)methyl]-5-bromo-3-chloropyridin-2-amine
PubChem CID103582888
Molecular FormulaC12H11BrClN3
Molecular Weight312.60 g/mol
Exact Mass310.98
IUPAC NameN-[(4-aminophenyl)methyl]-5-bromo-3-chloropyridin-2-amine
SMILESNc1ccc(CNc2ncc(Br)cc2Cl)cc1
InChIInChI=1S/C12H11BrClN3/c13-9-5-11(14)12(17-7-9)16-6-8-1-3-10(15)4-2-8/h1-5,7H,6,15H2,(H,16,17)
InChIKeyTXHVLCNZOHMOIU-UHFFFAOYSA-N
XLogP3.69
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.60
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(4-aminophenyl)methyl]-5-bromo-3-chloropyridin-2-amine?
The IUPAC name of N-[(4-aminophenyl)methyl]-5-bromo-3-chloropyridin-2-amine (CID 103582888) is N-[(4-aminophenyl)methyl]-5-bromo-3-chloropyridin-2-amine.
What is the SMILES notation for N-[(4-aminophenyl)methyl]-5-bromo-3-chloropyridin-2-amine?
The canonical SMILES for N-[(4-aminophenyl)methyl]-5-bromo-3-chloropyridin-2-amine is Nc1ccc(CNc2ncc(Br)cc2Cl)cc1.
What is the InChIKey of N-[(4-aminophenyl)methyl]-5-bromo-3-chloropyridin-2-amine?
The InChIKey is TXHVLCNZOHMOIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrClN3/c13-9-5-11(14)12(17-7-9)16-6-8-1-3-10(15)4-2-8/h1-5,7H,6,15H2,(H,16,17).
What are the key properties of N-[(4-aminophenyl)methyl]-5-bromo-3-chloropyridin-2-amine?
N-[(4-aminophenyl)methyl]-5-bromo-3-chloropyridin-2-amine has a molecular weight of 312.60 g/mol, XLogP of 3.69, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-aminophenyl)methyl]-5-bromo-3-chloropyridin-2-amine is sourced from PubChem (CID 103582888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).