N-methyl-1-[6-(3-nitrophenoxy)-3-pyridinyl]methanamine

C13H13N3O3 — CID 80633675

IUPACN-methyl-1-[6-(3-nitrophenoxy)-3-pyridinyl]methanamine
SMILESCNCc1ccc(Oc2cccc([N+](=O)[O-])c2)nc1
InChIInChI=1S/C13H13N3O3/c1-14-8-10-5-6-13(15-9-10)19-12-4-2-3-11(7-12)16(17)18/h2-7,9,14H,8H2,1H3
InChIKeyALGHDCHUOSWGFQ-UHFFFAOYSA-N
MW259.27 g/mol
LogP2.50
Rot. Bonds5

About N-methyl-1-[6-(3-nitrophenoxy)-3-pyridinyl]methanamine

N-methyl-1-[6-(3-nitrophenoxy)-3-pyridinyl]methanamine (PubChem CID 80633675) has the molecular formula C13H13N3O3 and a molecular weight of 259.27 g/mol. Its IUPAC name is N-methyl-1-[6-(3-nitrophenoxy)-3-pyridinyl]methanamine.

Molecular Properties

Compound NameN-methyl-1-[6-(3-nitrophenoxy)-3-pyridinyl]methanamine
PubChem CID80633675
Molecular FormulaC13H13N3O3
Molecular Weight259.27 g/mol
Exact Mass259.10
IUPAC NameN-methyl-1-[6-(3-nitrophenoxy)-3-pyridinyl]methanamine
SMILESCNCc1ccc(Oc2cccc([N+](=O)[O-])c2)nc1
InChIInChI=1S/C13H13N3O3/c1-14-8-10-5-6-13(15-9-10)19-12-4-2-3-11(7-12)16(17)18/h2-7,9,14H,8H2,1H3
InChIKeyALGHDCHUOSWGFQ-UHFFFAOYSA-N
XLogP2.50
TPSA77.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.27
LogP ≤ 52.50
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'}

Analyze N-methyl-1-[6-(3-nitrophenoxy)-3-pyridinyl]methanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-methyl-1-[6-(2-methyl-5-nitrophenoxy)-3-pyridinyl]methanamine
CID 80633522
1-[6-(2-chloro-5-nitrophenoxy)-3-pyridinyl]-N-methylmethanamine
CID 80633241
1-[6-(2,6-dichloro-4-nitrophenoxy)-3-pyridinyl]-N-methylmethanamine
CID 80637993
N-methyl-1-[3-[(3-methyl-5-nitro-2-pyridinyl)oxy]phenyl]methanamine
CID 106486385
1-[6-(5-fluoro-2-nitrophenoxy)-3-pyridinyl]-N-methylmethanamine
CID 80633902
N-methyl-1-(3-nitrophenyl)methanamine;hydrochloride
CID 522947
1-[3-(3-methoxy-5-nitrophenoxy)phenyl]-N-methylmethanamine
CID 106486509
1-[3-(2-chloro-5-nitrophenoxy)phenyl]-N-methylmethanamine
CID 63991383
[5-methyl-6-(3-nitrophenoxy)-3-pyridinyl]methanol
CID 80629220
5-(chloromethyl)-3-methyl-2-(3-nitrophenoxy)pyridine
CID 80627929
[6-(3-nitrophenoxy)pyrimidin-4-yl]hydrazine
CID 80920516
2-[4-[(3-methoxyphenyl)methoxy]phenoxy]-5-nitropyridine
CID 67576981

Frequently Asked Questions

What is the IUPAC name of N-methyl-1-[6-(3-nitrophenoxy)-3-pyridinyl]methanamine?
The IUPAC name of N-methyl-1-[6-(3-nitrophenoxy)-3-pyridinyl]methanamine (CID 80633675) is N-methyl-1-[6-(3-nitrophenoxy)-3-pyridinyl]methanamine.
What is the SMILES notation for N-methyl-1-[6-(3-nitrophenoxy)-3-pyridinyl]methanamine?
The canonical SMILES for N-methyl-1-[6-(3-nitrophenoxy)-3-pyridinyl]methanamine is CNCc1ccc(Oc2cccc([N+](=O)[O-])c2)nc1.
What is the InChIKey of N-methyl-1-[6-(3-nitrophenoxy)-3-pyridinyl]methanamine?
The InChIKey is ALGHDCHUOSWGFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O3/c1-14-8-10-5-6-13(15-9-10)19-12-4-2-3-11(7-12)16(17)18/h2-7,9,14H,8H2,1H3.
What are the key properties of N-methyl-1-[6-(3-nitrophenoxy)-3-pyridinyl]methanamine?
N-methyl-1-[6-(3-nitrophenoxy)-3-pyridinyl]methanamine has a molecular weight of 259.27 g/mol, XLogP of 2.50, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-[6-(3-nitrophenoxy)-3-pyridinyl]methanamine is sourced from PubChem (CID 80633675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).