4-ethyl-3-nitro-N-[(2-nitrophenyl)methyl]aniline

C15H15N3O4 — CID 78883010

IUPAC4-ethyl-3-nitro-N-[(2-nitrophenyl)methyl]aniline
SMILESCCc1ccc(NCc2ccccc2[N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C15H15N3O4/c1-2-11-7-8-13(9-15(11)18(21)22)16-10-12-5-3-4-6-14(12)17(19)20/h3-9,16H,2,10H2,1H3
InChIKeyGMOUFAUUAWAGLU-UHFFFAOYSA-N
MW301.30 g/mol
LogP3.68
Rot. Bonds6

About 4-ethyl-3-nitro-N-[(2-nitrophenyl)methyl]aniline

4-ethyl-3-nitro-N-[(2-nitrophenyl)methyl]aniline (PubChem CID 78883010) has the molecular formula C15H15N3O4 and a molecular weight of 301.30 g/mol. Its IUPAC name is 4-ethyl-3-nitro-N-[(2-nitrophenyl)methyl]aniline.

Molecular Properties

Compound Name4-ethyl-3-nitro-N-[(2-nitrophenyl)methyl]aniline
PubChem CID78883010
Molecular FormulaC15H15N3O4
Molecular Weight301.30 g/mol
Exact Mass301.11
IUPAC Name4-ethyl-3-nitro-N-[(2-nitrophenyl)methyl]aniline
SMILESCCc1ccc(NCc2ccccc2[N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C15H15N3O4/c1-2-11-7-8-13(9-15(11)18(21)22)16-10-12-5-3-4-6-14(12)17(19)20/h3-9,16H,2,10H2,1H3
InChIKeyGMOUFAUUAWAGLU-UHFFFAOYSA-N
XLogP3.68
TPSA98.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.30
LogP ≤ 53.68
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

2-ethyl-N-[(2-nitrophenyl)methyl]aniline
CID 28583356
4-bromo-N-[(2-nitrophenyl)methyl]aniline
CID 872001
4-methylsulfanyl-N-[(2-nitrophenyl)methyl]aniline
CID 28573211
4-ethyl-3-nitro-N-(pyrimidin-5-ylmethyl)aniline
CID 55109940
4-butan-2-yl-N-[(2-nitrophenyl)methyl]aniline
CID 43230062
3-methoxy-N-[(2-nitrophenyl)methyl]aniline
CID 28585602
N-butyl-4-ethyl-3-nitroaniline
CID 43733217
4-ethyl-N-(furan-3-ylmethyl)-3-nitroaniline
CID 63204548
N-[(2-nitrophenyl)methyl]-1H-indol-5-amine
CID 28662656
3,4,5-trifluoro-N-[(2-nitrophenyl)methyl]aniline
CID 62811341
2-chloro-4-[(2-nitrophenyl)methylamino]benzonitrile
CID 43347941
4-ethyl-3-nitro-N-[(1-propylpyrrol-2-yl)methyl]aniline
CID 66413517

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-3-nitro-N-[(2-nitrophenyl)methyl]aniline?
The IUPAC name of 4-ethyl-3-nitro-N-[(2-nitrophenyl)methyl]aniline (CID 78883010) is 4-ethyl-3-nitro-N-[(2-nitrophenyl)methyl]aniline.
What is the SMILES notation for 4-ethyl-3-nitro-N-[(2-nitrophenyl)methyl]aniline?
The canonical SMILES for 4-ethyl-3-nitro-N-[(2-nitrophenyl)methyl]aniline is CCc1ccc(NCc2ccccc2[N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of 4-ethyl-3-nitro-N-[(2-nitrophenyl)methyl]aniline?
The InChIKey is GMOUFAUUAWAGLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O4/c1-2-11-7-8-13(9-15(11)18(21)22)16-10-12-5-3-4-6-14(12)17(19)20/h3-9,16H,2,10H2,1H3.
What are the key properties of 4-ethyl-3-nitro-N-[(2-nitrophenyl)methyl]aniline?
4-ethyl-3-nitro-N-[(2-nitrophenyl)methyl]aniline has a molecular weight of 301.30 g/mol, XLogP of 3.68, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-3-nitro-N-[(2-nitrophenyl)methyl]aniline is sourced from PubChem (CID 78883010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).