2-N-methyl-2-N-[(3-methylphenyl)methyl]-3-nitropyridine-2,6-diamine

C14H16N4O2 — CID 80794803

IUPAC2-N-methyl-2-N-[(3-methylphenyl)methyl]-3-nitropyridine-2,6-diamine
SMILESCc1cccc(CN(C)c2nc(N)ccc2[N+](=O)[O-])c1
InChIInChI=1S/C14H16N4O2/c1-10-4-3-5-11(8-10)9-17(2)14-12(18(19)20)6-7-13(15)16-14/h3-8H,9H2,1-2H3,(H2,15,16)
InChIKeyZEMKVSFWEBOSCR-UHFFFAOYSA-N
MW272.31 g/mol
LogP2.52
Rot. Bonds4

About 2-N-methyl-2-N-[(3-methylphenyl)methyl]-3-nitropyridine-2,6-diamine

2-N-methyl-2-N-[(3-methylphenyl)methyl]-3-nitropyridine-2,6-diamine (PubChem CID 80794803) has the molecular formula C14H16N4O2 and a molecular weight of 272.31 g/mol. Its IUPAC name is 2-N-methyl-2-N-[(3-methylphenyl)methyl]-3-nitropyridine-2,6-diamine.

Molecular Properties

Compound Name2-N-methyl-2-N-[(3-methylphenyl)methyl]-3-nitropyridine-2,6-diamine
PubChem CID80794803
Molecular FormulaC14H16N4O2
Molecular Weight272.31 g/mol
Exact Mass272.13
IUPAC Name2-N-methyl-2-N-[(3-methylphenyl)methyl]-3-nitropyridine-2,6-diamine
SMILESCc1cccc(CN(C)c2nc(N)ccc2[N+](=O)[O-])c1
InChIInChI=1S/C14H16N4O2/c1-10-4-3-5-11(8-10)9-17(2)14-12(18(19)20)6-7-13(15)16-14/h3-8H,9H2,1-2H3,(H2,15,16)
InChIKeyZEMKVSFWEBOSCR-UHFFFAOYSA-N
XLogP2.52
TPSA85.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.31
LogP ≤ 52.52
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

6-chloro-N-[(3-fluorophenyl)methyl]-N-methyl-3-nitropyridin-2-amine
CID 43330314
2-N-methyl-2-N-[(3-methylphenyl)methyl]pyrimidine-2,4-diamine
CID 116796777
3-fluoro-N-methyl-N-[(3-methylphenyl)methyl]-2-nitroaniline
CID 61397771
2-N-methyl-2-N-[(3-methylphenyl)methyl]pyridine-2,3-diamine
CID 61414258
2-N-methyl-3-nitro-2-N-pentan-2-ylpyridine-2,6-diamine
CID 80793650
6-chloro-N-(furan-3-ylmethyl)-N-methyl-3-nitropyridin-2-amine
CID 61422627
2-N-methyl-2-N-(4-methylpentan-2-yl)-3-nitropyridine-2,6-diamine
CID 80809884
6-chloro-2-[methyl-[(3-methylphenyl)methyl]amino]pyridine-3-carboxylic acid
CID 63379816
3-fluoro-N-methyl-N-[(3-methylphenyl)methyl]-5-nitroaniline
CID 80752089
1-N-[(3-chlorophenyl)methyl]-1-N-methyl-4-nitrobenzene-1,3-diamine
CID 106751500
1-N,3-N-dimethyl-3-N-[(3-methylphenyl)methyl]-5-nitrobenzene-1,3-diamine
CID 80777313
5-amino-2-[methyl-[(3-methylphenyl)methyl]amino]pyridine-3-carboxamide
CID 61413892

Frequently Asked Questions

What is the IUPAC name of 2-N-methyl-2-N-[(3-methylphenyl)methyl]-3-nitropyridine-2,6-diamine?
The IUPAC name of 2-N-methyl-2-N-[(3-methylphenyl)methyl]-3-nitropyridine-2,6-diamine (CID 80794803) is 2-N-methyl-2-N-[(3-methylphenyl)methyl]-3-nitropyridine-2,6-diamine.
What is the SMILES notation for 2-N-methyl-2-N-[(3-methylphenyl)methyl]-3-nitropyridine-2,6-diamine?
The canonical SMILES for 2-N-methyl-2-N-[(3-methylphenyl)methyl]-3-nitropyridine-2,6-diamine is Cc1cccc(CN(C)c2nc(N)ccc2[N+](=O)[O-])c1.
What is the InChIKey of 2-N-methyl-2-N-[(3-methylphenyl)methyl]-3-nitropyridine-2,6-diamine?
The InChIKey is ZEMKVSFWEBOSCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O2/c1-10-4-3-5-11(8-10)9-17(2)14-12(18(19)20)6-7-13(15)16-14/h3-8H,9H2,1-2H3,(H2,15,16).
What are the key properties of 2-N-methyl-2-N-[(3-methylphenyl)methyl]-3-nitropyridine-2,6-diamine?
2-N-methyl-2-N-[(3-methylphenyl)methyl]-3-nitropyridine-2,6-diamine has a molecular weight of 272.31 g/mol, XLogP of 2.52, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-methyl-2-N-[(3-methylphenyl)methyl]-3-nitropyridine-2,6-diamine is sourced from PubChem (CID 80794803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).