N-[1-(2,4-dimethylphenyl)ethyl]-3-(4-nitrophenyl)pyrazin-2-amine

C20H20N4O2 — CID 130297376

IUPACN-[1-(2,4-dimethylphenyl)ethyl]-3-(4-nitrophenyl)pyrazin-2-amine
SMILESCc1ccc(C(C)Nc2nccnc2-c2ccc([N+](=O)[O-])cc2)c(C)c1
InChIInChI=1S/C20H20N4O2/c1-13-4-9-18(14(2)12-13)15(3)23-20-19(21-10-11-22-20)16-5-7-17(8-6-16)24(25)26/h4-12,15H,1-3H3,(H,22,23)
InChIKeyRGBKAASHWIBPSG-UHFFFAOYSA-N
MW348.41 g/mol
LogP4.84
Rot. Bonds5

About N-[1-(2,4-dimethylphenyl)ethyl]-3-(4-nitrophenyl)pyrazin-2-amine

N-[1-(2,4-dimethylphenyl)ethyl]-3-(4-nitrophenyl)pyrazin-2-amine (PubChem CID 130297376) has the molecular formula C20H20N4O2 and a molecular weight of 348.41 g/mol. Its IUPAC name is N-[1-(2,4-dimethylphenyl)ethyl]-3-(4-nitrophenyl)pyrazin-2-amine.

Molecular Properties

Compound NameN-[1-(2,4-dimethylphenyl)ethyl]-3-(4-nitrophenyl)pyrazin-2-amine
PubChem CID130297376
Molecular FormulaC20H20N4O2
Molecular Weight348.41 g/mol
Exact Mass348.16
IUPAC NameN-[1-(2,4-dimethylphenyl)ethyl]-3-(4-nitrophenyl)pyrazin-2-amine
SMILESCc1ccc(C(C)Nc2nccnc2-c2ccc([N+](=O)[O-])cc2)c(C)c1
InChIInChI=1S/C20H20N4O2/c1-13-4-9-18(14(2)12-13)15(3)23-20-19(21-10-11-22-20)16-5-7-17(8-6-16)24(25)26/h4-12,15H,1-3H3,(H,22,23)
InChIKeyRGBKAASHWIBPSG-UHFFFAOYSA-N
XLogP4.84
TPSA80.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.41
LogP ≤ 54.84
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

[3-(4-nitrophenyl)pyrazin-2-yl]hydrazine
CID 112559568
N-ethyl-3-(4-nitrophenyl)pyrazin-2-amine
CID 112559321
2-(2-fluoro-4-methylphenyl)-3-(4-nitrophenyl)pyrazine
CID 126561368
3-methyl-N-[1-(4-methylphenyl)ethyl]-5-nitropyridin-2-amine
CID 62477233
2-(2-methylphenyl)-3-(4-nitrophenyl)pyrazine
CID 126530724
2-[1-(2-methylphenyl)ethylamino]-5-nitropyridine-3-carbonitrile
CID 60704178
2-[1-(2-chloro-5-nitroanilino)ethyl]-5-methylphenol
CID 43718767
1-methyl-4-nitrobenzene;hydrofluoride
CID 174946488
5-methyl-2-(3-methyl-2-pyridinyl)-N-(4-nitrophenyl)aniline
CID 72735878
(1R,2S)-1-(2,4-dimethylphenyl)-2-nitropropan-1-ol
CID 101455721
N-[(1S)-1-(2,4-dimethylphenyl)ethyl]hydroxylamine
CID 130067534
1-[(1R)-1-(2,5-dimethylphenyl)ethyl]-3-(4-nitrophenyl)thiourea
CID 7470087

Frequently Asked Questions

What is the IUPAC name of N-[1-(2,4-dimethylphenyl)ethyl]-3-(4-nitrophenyl)pyrazin-2-amine?
The IUPAC name of N-[1-(2,4-dimethylphenyl)ethyl]-3-(4-nitrophenyl)pyrazin-2-amine (CID 130297376) is N-[1-(2,4-dimethylphenyl)ethyl]-3-(4-nitrophenyl)pyrazin-2-amine.
What is the SMILES notation for N-[1-(2,4-dimethylphenyl)ethyl]-3-(4-nitrophenyl)pyrazin-2-amine?
The canonical SMILES for N-[1-(2,4-dimethylphenyl)ethyl]-3-(4-nitrophenyl)pyrazin-2-amine is Cc1ccc(C(C)Nc2nccnc2-c2ccc([N+](=O)[O-])cc2)c(C)c1.
What is the InChIKey of N-[1-(2,4-dimethylphenyl)ethyl]-3-(4-nitrophenyl)pyrazin-2-amine?
The InChIKey is RGBKAASHWIBPSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O2/c1-13-4-9-18(14(2)12-13)15(3)23-20-19(21-10-11-22-20)16-5-7-17(8-6-16)24(25)26/h4-12,15H,1-3H3,(H,22,23).
What are the key properties of N-[1-(2,4-dimethylphenyl)ethyl]-3-(4-nitrophenyl)pyrazin-2-amine?
N-[1-(2,4-dimethylphenyl)ethyl]-3-(4-nitrophenyl)pyrazin-2-amine has a molecular weight of 348.41 g/mol, XLogP of 4.84, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,4-dimethylphenyl)ethyl]-3-(4-nitrophenyl)pyrazin-2-amine is sourced from PubChem (CID 130297376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).