4,6-dibenzyl-3-nitropyridine-2,5-diamine

C19H18N4O2 — CID 164532342

IUPAC4,6-dibenzyl-3-nitropyridine-2,5-diamine
SMILESNc1nc(Cc2ccccc2)c(N)c(Cc2ccccc2)c1[N+](=O)[O-]
InChIInChI=1S/C19H18N4O2/c20-17-15(11-13-7-3-1-4-8-13)18(23(24)25)19(21)22-16(17)12-14-9-5-2-6-10-14/h1-10H,11-12,20H2,(H2,21,22)
InChIKeyOHOWFGCKGCTUFD-UHFFFAOYSA-N
MW334.38 g/mol
LogP3.34
Rot. Bonds5

About 4,6-dibenzyl-3-nitropyridine-2,5-diamine

4,6-dibenzyl-3-nitropyridine-2,5-diamine (PubChem CID 164532342) has the molecular formula C19H18N4O2 and a molecular weight of 334.38 g/mol. Its IUPAC name is 4,6-dibenzyl-3-nitropyridine-2,5-diamine.

Molecular Properties

Compound Name4,6-dibenzyl-3-nitropyridine-2,5-diamine
PubChem CID164532342
Molecular FormulaC19H18N4O2
Molecular Weight334.38 g/mol
Exact Mass334.14
IUPAC Name4,6-dibenzyl-3-nitropyridine-2,5-diamine
SMILESNc1nc(Cc2ccccc2)c(N)c(Cc2ccccc2)c1[N+](=O)[O-]
InChIInChI=1S/C19H18N4O2/c20-17-15(11-13-7-3-1-4-8-13)18(23(24)25)19(21)22-16(17)12-14-9-5-2-6-10-14/h1-10H,11-12,20H2,(H2,21,22)
InChIKeyOHOWFGCKGCTUFD-UHFFFAOYSA-N
XLogP3.34
TPSA108.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.38
LogP ≤ 53.34
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

5,6-dibenzylpyridine-2,3,4-triamine
CID 19038977
4-benzyl-6-bromo-3-nitropyridin-2-amine
CID 87407039
4-benzyl-6-ethenyl-3-nitropyridin-2-amine;phenylmethanamine
CID 67456631
3-benzyl-5-(4-nitrophenyl)pyrazin-2-amine
CID 177417276
2-N,2-N-dibenzyl-3-nitroquinoline-2,4-diamine;hydrochloride
CID 140982169
6-[(2,6-difluorophenyl)methyl]-5-nitropyrimidine-2,4-diamine
CID 91601885
6-[(2-bromophenyl)methyl]-5-nitropyrimidine-2,4-diamine
CID 91075958
2-benzyl-1-bromo-4-chloro-3-nitrobenzene
CID 141415217
5-benzyl-2-nitroaniline
CID 166873369
6-ethyl-2-N-methyl-5-nitro-2-N-phenylpyrimidine-2,4-diamine
CID 68895396
5-benzyl-6-chloropyrimidine-2,4-diamine
CID 45071766
3-nitro-4-pentylquinolin-2-amine
CID 67636144

Frequently Asked Questions

What is the IUPAC name of 4,6-dibenzyl-3-nitropyridine-2,5-diamine?
The IUPAC name of 4,6-dibenzyl-3-nitropyridine-2,5-diamine (CID 164532342) is 4,6-dibenzyl-3-nitropyridine-2,5-diamine.
What is the SMILES notation for 4,6-dibenzyl-3-nitropyridine-2,5-diamine?
The canonical SMILES for 4,6-dibenzyl-3-nitropyridine-2,5-diamine is Nc1nc(Cc2ccccc2)c(N)c(Cc2ccccc2)c1[N+](=O)[O-].
What is the InChIKey of 4,6-dibenzyl-3-nitropyridine-2,5-diamine?
The InChIKey is OHOWFGCKGCTUFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O2/c20-17-15(11-13-7-3-1-4-8-13)18(23(24)25)19(21)22-16(17)12-14-9-5-2-6-10-14/h1-10H,11-12,20H2,(H2,21,22).
What are the key properties of 4,6-dibenzyl-3-nitropyridine-2,5-diamine?
4,6-dibenzyl-3-nitropyridine-2,5-diamine has a molecular weight of 334.38 g/mol, XLogP of 3.34, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dibenzyl-3-nitropyridine-2,5-diamine is sourced from PubChem (CID 164532342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).