2-bromopyridine;2,6-dichlorobenzonitrile;(2,6-dichlorophenyl)-pyridin-2-ylmethanamine

C24H17BrCl4N4 — CID 167543059

IUPAC2-bromopyridine;2,6-dichlorobenzonitrile;(2,6-dichlorophenyl)-pyridin-2-ylmethanamine
SMILESBrc1ccccn1.N#Cc1c(Cl)cccc1Cl.NC(c1ccccn1)c1c(Cl)cccc1Cl
InChIInChI=1S/C12H10Cl2N2.C7H3Cl2N.C5H4BrN/c13-8-4-3-5-9(14)11(8)12(15)10-6-1-2-7-16-10;8-6-2-1-3-7(9)5(6)4-10;6-5-3-1-2-4-7-5/h1-7,12H,15H2;1-3H;1-4H
InChIKeyBLEUNPAEEOKCIY-UHFFFAOYSA-N
MW583.14 g/mol
LogP8.15
Rot. Bonds2

About 2-bromopyridine;2,6-dichlorobenzonitrile;(2,6-dichlorophenyl)-pyridin-2-ylmethanamine

2-bromopyridine;2,6-dichlorobenzonitrile;(2,6-dichlorophenyl)-pyridin-2-ylmethanamine (PubChem CID 167543059) has the molecular formula C24H17BrCl4N4 and a molecular weight of 583.14 g/mol. Its IUPAC name is 2-bromopyridine;2,6-dichlorobenzonitrile;(2,6-dichlorophenyl)-pyridin-2-ylmethanamine.

Molecular Properties

Compound Name2-bromopyridine;2,6-dichlorobenzonitrile;(2,6-dichlorophenyl)-pyridin-2-ylmethanamine
PubChem CID167543059
Molecular FormulaC24H17BrCl4N4
Molecular Weight583.14 g/mol
Exact Mass579.94
IUPAC Name2-bromopyridine;2,6-dichlorobenzonitrile;(2,6-dichlorophenyl)-pyridin-2-ylmethanamine
SMILESBrc1ccccn1.N#Cc1c(Cl)cccc1Cl.NC(c1ccccn1)c1c(Cl)cccc1Cl
InChIInChI=1S/C12H10Cl2N2.C7H3Cl2N.C5H4BrN/c13-8-4-3-5-9(14)11(8)12(15)10-6-1-2-7-16-10;8-6-2-1-3-7(9)5(6)4-10;6-5-3-1-2-4-7-5/h1-7,12H,15H2;1-3H;1-4H
InChIKeyBLEUNPAEEOKCIY-UHFFFAOYSA-N
XLogP8.15
TPSA75.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.14
LogP ≤ 58.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

Exo-8-[bis(2-chlorophenyl)methyl]-3-(5-bromo-2-pyridinyl)-8-azabicyclo[3.2.1]octane
CID 44248790
Exo-8-[bis(2-chlorophenyl)methyl]-3-[3-bromo-2-pyridinyl]-8-azabicyclo[3.2.1]octane
CID 44248917
6-(2-Chlorophenyl)-5-(4-chlorophenyl)-2-(pyridin-3-yl)nicotinonitrile
CID 44441005
6-(4-Bromophenyl)-4-(3-chlorophenyl)-2,2'-bipyridine
CID 139238579
4-(4-Bromophenyl)-6-(4-chlorophenyl)-2,2'-bipyridine
CID 66554011
6-(4-Bromophenyl)-4-(4-chlorophenyl)-2,2'-bipyridine
CID 101542549
4-(3-Bromophenyl)-6-(4-chlorophenyl)-2,2'-bipyridine
CID 129887098
1-[(4-bromophenyl)(2-chlorophenyl)methyl]-N-[(2-pyridyl)methylene]-4-piperidinamine
CID 12875566
1-[(4-bromophenyl)-(2-chlorophenyl)methyl]-N-(pyridin-2-ylmethyl)piperidin-4-amine
CID 12875603
5-Bromo-2-[(2,6-dichlorophenyl)-isocyanomethyl]pyridine
CID 21354222
8-[Bis(2-chlorophenyl)methyl]-3-(3-bromo-2-pyridinyl)-8-azabicyclo[3.2.1]octane
CID 56680941
8-[Bis(2-chlorophenyl)methyl]-3-(5-bromo-2-pyridinyl)-8-azabicyclo[3.2.1]octane
CID 56680954

Frequently Asked Questions

What is the IUPAC name of 2-bromopyridine;2,6-dichlorobenzonitrile;(2,6-dichlorophenyl)-pyridin-2-ylmethanamine?
The IUPAC name of 2-bromopyridine;2,6-dichlorobenzonitrile;(2,6-dichlorophenyl)-pyridin-2-ylmethanamine (CID 167543059) is 2-bromopyridine;2,6-dichlorobenzonitrile;(2,6-dichlorophenyl)-pyridin-2-ylmethanamine.
What is the SMILES notation for 2-bromopyridine;2,6-dichlorobenzonitrile;(2,6-dichlorophenyl)-pyridin-2-ylmethanamine?
The canonical SMILES for 2-bromopyridine;2,6-dichlorobenzonitrile;(2,6-dichlorophenyl)-pyridin-2-ylmethanamine is Brc1ccccn1.N#Cc1c(Cl)cccc1Cl.NC(c1ccccn1)c1c(Cl)cccc1Cl.
What is the InChIKey of 2-bromopyridine;2,6-dichlorobenzonitrile;(2,6-dichlorophenyl)-pyridin-2-ylmethanamine?
The InChIKey is BLEUNPAEEOKCIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10Cl2N2.C7H3Cl2N.C5H4BrN/c13-8-4-3-5-9(14)11(8)12(15)10-6-1-2-7-16-10;8-6-2-1-3-7(9)5(6)4-10;6-5-3-1-2-4-7-5/h1-7,12H,15H2;1-3H;1-4H.
What are the key properties of 2-bromopyridine;2,6-dichlorobenzonitrile;(2,6-dichlorophenyl)-pyridin-2-ylmethanamine?
2-bromopyridine;2,6-dichlorobenzonitrile;(2,6-dichlorophenyl)-pyridin-2-ylmethanamine has a molecular weight of 583.14 g/mol, XLogP of 8.15, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromopyridine;2,6-dichlorobenzonitrile;(2,6-dichlorophenyl)-pyridin-2-ylmethanamine is sourced from PubChem (CID 167543059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).