1-[6-(2,6-dichloro-4-nitrophenoxy)-3-pyridinyl]-N-methylmethanamine

C13H11Cl2N3O3 — CID 80637993

IUPAC1-[6-(2,6-dichloro-4-nitrophenoxy)-3-pyridinyl]-N-methylmethanamine
SMILESCNCc1ccc(Oc2c(Cl)cc([N+](=O)[O-])cc2Cl)nc1
InChIInChI=1S/C13H11Cl2N3O3/c1-16-6-8-2-3-12(17-7-8)21-13-10(14)4-9(18(19)20)5-11(13)15/h2-5,7,16H,6H2,1H3
InChIKeyBDWHTGNDHYHFMV-UHFFFAOYSA-N
MW328.16 g/mol
LogP3.81
Rot. Bonds5

About 1-[6-(2,6-dichloro-4-nitrophenoxy)-3-pyridinyl]-N-methylmethanamine

1-[6-(2,6-dichloro-4-nitrophenoxy)-3-pyridinyl]-N-methylmethanamine (PubChem CID 80637993) has the molecular formula C13H11Cl2N3O3 and a molecular weight of 328.16 g/mol. Its IUPAC name is 1-[6-(2,6-dichloro-4-nitrophenoxy)-3-pyridinyl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[6-(2,6-dichloro-4-nitrophenoxy)-3-pyridinyl]-N-methylmethanamine
PubChem CID80637993
Molecular FormulaC13H11Cl2N3O3
Molecular Weight328.16 g/mol
Exact Mass327.02
IUPAC Name1-[6-(2,6-dichloro-4-nitrophenoxy)-3-pyridinyl]-N-methylmethanamine
SMILESCNCc1ccc(Oc2c(Cl)cc([N+](=O)[O-])cc2Cl)nc1
InChIInChI=1S/C13H11Cl2N3O3/c1-16-6-8-2-3-12(17-7-8)21-13-10(14)4-9(18(19)20)5-11(13)15/h2-5,7,16H,6H2,1H3
InChIKeyBDWHTGNDHYHFMV-UHFFFAOYSA-N
XLogP3.81
TPSA77.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.16
LogP ≤ 53.81
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

1-[6-(2-chloro-5-nitrophenoxy)-3-pyridinyl]-N-methylmethanamine
CID 80633241
N-methyl-1-[6-(2-methyl-5-nitrophenoxy)-3-pyridinyl]methanamine
CID 80633522
N-methyl-1-[6-(3-nitrophenoxy)-3-pyridinyl]methanamine
CID 80633675
1-[6-(5-fluoro-2-nitrophenoxy)-3-pyridinyl]-N-methylmethanamine
CID 80633902
1-[3-chloro-4-(2-chloro-4-nitrophenoxy)phenyl]-N-methylmethanamine
CID 81151385
2-chloro-N-[(6-methoxy-3-pyridinyl)methyl]-4-nitrobenzamide
CID 51316838
1-[6-(2,4-dichlorophenoxy)-3-pyridinyl]-N-methylmethanamine
CID 55058802
1-[6-(2,6-dimethoxyphenoxy)-3-pyridinyl]-N-methylmethanamine
CID 62298293
1-[3-chloro-4-(4-nitrophenoxy)phenyl]-N-methylmethanamine
CID 81155419
2-chloro-6-(2,6-dichloro-4-nitrophenoxy)pyrazine
CID 62097953
6-(2-chloro-4-nitrophenoxy)pyridin-3-amine
CID 114049044
1,3-dichloro-2-[5-(chloromethyl)-2-methylphenoxy]-5-nitrobenzene
CID 105406068

Frequently Asked Questions

What is the IUPAC name of 1-[6-(2,6-dichloro-4-nitrophenoxy)-3-pyridinyl]-N-methylmethanamine?
The IUPAC name of 1-[6-(2,6-dichloro-4-nitrophenoxy)-3-pyridinyl]-N-methylmethanamine (CID 80637993) is 1-[6-(2,6-dichloro-4-nitrophenoxy)-3-pyridinyl]-N-methylmethanamine.
What is the SMILES notation for 1-[6-(2,6-dichloro-4-nitrophenoxy)-3-pyridinyl]-N-methylmethanamine?
The canonical SMILES for 1-[6-(2,6-dichloro-4-nitrophenoxy)-3-pyridinyl]-N-methylmethanamine is CNCc1ccc(Oc2c(Cl)cc([N+](=O)[O-])cc2Cl)nc1.
What is the InChIKey of 1-[6-(2,6-dichloro-4-nitrophenoxy)-3-pyridinyl]-N-methylmethanamine?
The InChIKey is BDWHTGNDHYHFMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11Cl2N3O3/c1-16-6-8-2-3-12(17-7-8)21-13-10(14)4-9(18(19)20)5-11(13)15/h2-5,7,16H,6H2,1H3.
What are the key properties of 1-[6-(2,6-dichloro-4-nitrophenoxy)-3-pyridinyl]-N-methylmethanamine?
1-[6-(2,6-dichloro-4-nitrophenoxy)-3-pyridinyl]-N-methylmethanamine has a molecular weight of 328.16 g/mol, XLogP of 3.81, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(2,6-dichloro-4-nitrophenoxy)-3-pyridinyl]-N-methylmethanamine is sourced from PubChem (CID 80637993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).