1-[6-(2-chloro-5-nitrophenoxy)-3-pyridinyl]-N-methylmethanamine

C13H12ClN3O3 — CID 80633241

IUPAC1-[6-(2-chloro-5-nitrophenoxy)-3-pyridinyl]-N-methylmethanamine
SMILESCNCc1ccc(Oc2cc([N+](=O)[O-])ccc2Cl)nc1
InChIInChI=1S/C13H12ClN3O3/c1-15-7-9-2-5-13(16-8-9)20-12-6-10(17(18)19)3-4-11(12)14/h2-6,8,15H,7H2,1H3
InChIKeyALLOAHBZYNBANY-UHFFFAOYSA-N
MW293.71 g/mol
LogP3.15
Rot. Bonds5

About 1-[6-(2-chloro-5-nitrophenoxy)-3-pyridinyl]-N-methylmethanamine

1-[6-(2-chloro-5-nitrophenoxy)-3-pyridinyl]-N-methylmethanamine (PubChem CID 80633241) has the molecular formula C13H12ClN3O3 and a molecular weight of 293.71 g/mol. Its IUPAC name is 1-[6-(2-chloro-5-nitrophenoxy)-3-pyridinyl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[6-(2-chloro-5-nitrophenoxy)-3-pyridinyl]-N-methylmethanamine
PubChem CID80633241
Molecular FormulaC13H12ClN3O3
Molecular Weight293.71 g/mol
Exact Mass293.06
IUPAC Name1-[6-(2-chloro-5-nitrophenoxy)-3-pyridinyl]-N-methylmethanamine
SMILESCNCc1ccc(Oc2cc([N+](=O)[O-])ccc2Cl)nc1
InChIInChI=1S/C13H12ClN3O3/c1-15-7-9-2-5-13(16-8-9)20-12-6-10(17(18)19)3-4-11(12)14/h2-6,8,15H,7H2,1H3
InChIKeyALLOAHBZYNBANY-UHFFFAOYSA-N
XLogP3.15
TPSA77.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.71
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-methyl-1-[6-(2-methyl-5-nitrophenoxy)-3-pyridinyl]methanamine
CID 80633522
1-[6-(2,6-dichloro-4-nitrophenoxy)-3-pyridinyl]-N-methylmethanamine
CID 80637993
N-methyl-1-[6-(3-nitrophenoxy)-3-pyridinyl]methanamine
CID 80633675
1-[3-(2-chloro-5-nitrophenoxy)phenyl]-N-methylmethanamine
CID 63991383
1-[6-(5-fluoro-2-nitrophenoxy)-3-pyridinyl]-N-methylmethanamine
CID 80633902
1-[6-(2,4-dichlorophenoxy)-3-pyridinyl]-N-methylmethanamine
CID 55058802
1-[3-chloro-4-(2-chloro-4-nitrophenoxy)phenyl]-N-methylmethanamine
CID 81151385
1-chloro-2-ethoxy-4-nitrobenzene
CID 69438761
[6-(2-chloro-5-nitrophenoxy)-5-methyl-3-pyridinyl]methanol
CID 80628217
5-chloro-2-(2-methyl-5-nitrophenoxy)pyridine
CID 66233897
[6-(2-bromo-5-nitrophenoxy)-3-pyridinyl]methanamine
CID 103011231
N-[[6-(2,5-dichlorophenoxy)-3-pyridinyl]methyl]ethanamine
CID 62296038

Frequently Asked Questions

What is the IUPAC name of 1-[6-(2-chloro-5-nitrophenoxy)-3-pyridinyl]-N-methylmethanamine?
The IUPAC name of 1-[6-(2-chloro-5-nitrophenoxy)-3-pyridinyl]-N-methylmethanamine (CID 80633241) is 1-[6-(2-chloro-5-nitrophenoxy)-3-pyridinyl]-N-methylmethanamine.
What is the SMILES notation for 1-[6-(2-chloro-5-nitrophenoxy)-3-pyridinyl]-N-methylmethanamine?
The canonical SMILES for 1-[6-(2-chloro-5-nitrophenoxy)-3-pyridinyl]-N-methylmethanamine is CNCc1ccc(Oc2cc([N+](=O)[O-])ccc2Cl)nc1.
What is the InChIKey of 1-[6-(2-chloro-5-nitrophenoxy)-3-pyridinyl]-N-methylmethanamine?
The InChIKey is ALLOAHBZYNBANY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN3O3/c1-15-7-9-2-5-13(16-8-9)20-12-6-10(17(18)19)3-4-11(12)14/h2-6,8,15H,7H2,1H3.
What are the key properties of 1-[6-(2-chloro-5-nitrophenoxy)-3-pyridinyl]-N-methylmethanamine?
1-[6-(2-chloro-5-nitrophenoxy)-3-pyridinyl]-N-methylmethanamine has a molecular weight of 293.71 g/mol, XLogP of 3.15, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(2-chloro-5-nitrophenoxy)-3-pyridinyl]-N-methylmethanamine is sourced from PubChem (CID 80633241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).