2-N-[1-(2-chlorophenyl)ethyl]-6-N-methyl-3-nitropyridine-2,6-diamine

C14H15ClN4O2 — CID 80783338

IUPAC2-N-[1-(2-chlorophenyl)ethyl]-6-N-methyl-3-nitropyridine-2,6-diamine
SMILESCNc1ccc([N+](=O)[O-])c(NC(C)c2ccccc2Cl)n1
InChIInChI=1S/C14H15ClN4O2/c1-9(10-5-3-4-6-11(10)15)17-14-12(19(20)21)7-8-13(16-2)18-14/h3-9H,1-2H3,(H2,16,17,18)
InChIKeyJNIVYPJVOOYHEJ-UHFFFAOYSA-N
MW306.75 g/mol
LogP3.86
Rot. Bonds5

About 2-N-[1-(2-chlorophenyl)ethyl]-6-N-methyl-3-nitropyridine-2,6-diamine

2-N-[1-(2-chlorophenyl)ethyl]-6-N-methyl-3-nitropyridine-2,6-diamine (PubChem CID 80783338) has the molecular formula C14H15ClN4O2 and a molecular weight of 306.75 g/mol. Its IUPAC name is 2-N-[1-(2-chlorophenyl)ethyl]-6-N-methyl-3-nitropyridine-2,6-diamine.

Molecular Properties

Compound Name2-N-[1-(2-chlorophenyl)ethyl]-6-N-methyl-3-nitropyridine-2,6-diamine
PubChem CID80783338
Molecular FormulaC14H15ClN4O2
Molecular Weight306.75 g/mol
Exact Mass306.09
IUPAC Name2-N-[1-(2-chlorophenyl)ethyl]-6-N-methyl-3-nitropyridine-2,6-diamine
SMILESCNc1ccc([N+](=O)[O-])c(NC(C)c2ccccc2Cl)n1
InChIInChI=1S/C14H15ClN4O2/c1-9(10-5-3-4-6-11(10)15)17-14-12(19(20)21)7-8-13(16-2)18-14/h3-9H,1-2H3,(H2,16,17,18)
InChIKeyJNIVYPJVOOYHEJ-UHFFFAOYSA-N
XLogP3.86
TPSA80.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.75
LogP ≤ 53.86
H-Bond Donors ≤ 52
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

6-[1-(2-chlorophenyl)ethylamino]-3-nitropyridine-2-carbonitrile
CID 103471461
2-N-[1-(5-chlorothiophen-2-yl)ethyl]-6-N-methyl-3-nitropyridine-2,6-diamine
CID 80804116
2-N-[1-(2,5-dimethylfuran-3-yl)ethyl]-6-N-methyl-3-nitropyridine-2,6-diamine
CID 80792924
N-[1-(2-chlorophenyl)ethyl]-5-methyl-3-nitropyridin-2-amine
CID 66279384
6-N-methyl-2-N-[1-(5-methylfuran-2-yl)ethyl]-3-nitropyridine-2,6-diamine
CID 80800953
N-[1-(2-chlorophenyl)ethyl]-5-methyl-4-nitropyridin-2-amine
CID 83268375
3-methyl-2-[[6-(methylamino)-3-nitro-2-pyridinyl]amino]butanamide
CID 106347453
2-N-[1-(2,4-dichlorophenyl)ethyl]-3-nitropyridine-2,6-diamine
CID 80749841
6-N-methyl-3-nitro-2-N-(2,4,5-trichlorophenyl)pyridine-2,6-diamine
CID 80748177
6-N-methyl-3-nitro-2-N-(1-piperidin-1-ylpropan-2-yl)pyridine-2,6-diamine
CID 80783478
4-N-[1-(2-chlorophenyl)ethyl]-5-nitropyrimidine-4,6-diamine
CID 80801401
2-N-(2-chloro-5-fluorophenyl)-6-N-methyl-3-nitropyridine-2,6-diamine
CID 107531868

Frequently Asked Questions

What is the IUPAC name of 2-N-[1-(2-chlorophenyl)ethyl]-6-N-methyl-3-nitropyridine-2,6-diamine?
The IUPAC name of 2-N-[1-(2-chlorophenyl)ethyl]-6-N-methyl-3-nitropyridine-2,6-diamine (CID 80783338) is 2-N-[1-(2-chlorophenyl)ethyl]-6-N-methyl-3-nitropyridine-2,6-diamine.
What is the SMILES notation for 2-N-[1-(2-chlorophenyl)ethyl]-6-N-methyl-3-nitropyridine-2,6-diamine?
The canonical SMILES for 2-N-[1-(2-chlorophenyl)ethyl]-6-N-methyl-3-nitropyridine-2,6-diamine is CNc1ccc([N+](=O)[O-])c(NC(C)c2ccccc2Cl)n1.
What is the InChIKey of 2-N-[1-(2-chlorophenyl)ethyl]-6-N-methyl-3-nitropyridine-2,6-diamine?
The InChIKey is JNIVYPJVOOYHEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN4O2/c1-9(10-5-3-4-6-11(10)15)17-14-12(19(20)21)7-8-13(16-2)18-14/h3-9H,1-2H3,(H2,16,17,18).
What are the key properties of 2-N-[1-(2-chlorophenyl)ethyl]-6-N-methyl-3-nitropyridine-2,6-diamine?
2-N-[1-(2-chlorophenyl)ethyl]-6-N-methyl-3-nitropyridine-2,6-diamine has a molecular weight of 306.75 g/mol, XLogP of 3.86, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[1-(2-chlorophenyl)ethyl]-6-N-methyl-3-nitropyridine-2,6-diamine is sourced from PubChem (CID 80783338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).