2,4-dinitro-N-(4-phenylmethoxyphenyl)aniline

C19H15N3O5 — CID 4947500

IUPAC2,4-dinitro-N-(4-phenylmethoxyphenyl)aniline
SMILESO=[N+]([O-])c1ccc(Nc2ccc(OCc3ccccc3)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C19H15N3O5/c23-21(24)16-8-11-18(19(12-16)22(25)26)20-15-6-9-17(10-7-15)27-13-14-4-2-1-3-5-14/h1-12,20H,13H2
InChIKeyNZIMHEUXLHQEAU-UHFFFAOYSA-N
MW365.35 g/mol
LogP4.83
Rot. Bonds7

About 2,4-dinitro-N-(4-phenylmethoxyphenyl)aniline

2,4-dinitro-N-(4-phenylmethoxyphenyl)aniline (PubChem CID 4947500) has the molecular formula C19H15N3O5 and a molecular weight of 365.35 g/mol. Its IUPAC name is 2,4-dinitro-N-(4-phenylmethoxyphenyl)aniline.

Molecular Properties

Compound Name2,4-dinitro-N-(4-phenylmethoxyphenyl)aniline
PubChem CID4947500
Molecular FormulaC19H15N3O5
Molecular Weight365.35 g/mol
Exact Mass365.10
IUPAC Name2,4-dinitro-N-(4-phenylmethoxyphenyl)aniline
SMILESO=[N+]([O-])c1ccc(Nc2ccc(OCc3ccccc3)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C19H15N3O5/c23-21(24)16-8-11-18(19(12-16)22(25)26)20-15-6-9-17(10-7-15)27-13-14-4-2-1-3-5-14/h1-12,20H,13H2
InChIKeyNZIMHEUXLHQEAU-UHFFFAOYSA-N
XLogP4.83
TPSA107.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.35
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

1-nitro-4-[(4-phenylmethoxyphenoxy)methyl]benzene
CID 561294
1-benzyl-4-[(4-nitrophenyl)methoxy]benzene
CID 894511
N-[4-(2,4-dinitroanilino)phenyl]-3-phenylpropanamide
CID 17233528
(1R,2S,6R,7R)-4-[3-nitro-4-(4-phenylmethoxyanilino)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98365281
(1R,2R,6R,7R)-4-[3-nitro-4-(4-phenylmethoxyanilino)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 124775270
(3R)-1-[3-nitro-4-(4-phenylmethoxyanilino)phenyl]-3-phenylpyrrolidine-2,5-dione
CID 92697616
4-[3-nitro-4-(4-phenylmethoxyanilino)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 15992449
1-(4-nitrophenyl)-3-(4-phenylmethoxyphenyl)urea
CID 2956271
4-N-(2,4-dinitrophenyl)-1-N-methylbenzene-1,4-diamine
CID 102249231
4-nitro-N-(4-phenylmethoxyphenyl)benzenesulfonamide
CID 1379163
4-methoxy-2-nitro-N-(4-nitrophenyl)aniline
CID 86676152
1-(3-nitrophenyl)-N-(4-phenylmethoxyphenyl)methanesulfonamide
CID 46778123

Frequently Asked Questions

What is the IUPAC name of 2,4-dinitro-N-(4-phenylmethoxyphenyl)aniline?
The IUPAC name of 2,4-dinitro-N-(4-phenylmethoxyphenyl)aniline (CID 4947500) is 2,4-dinitro-N-(4-phenylmethoxyphenyl)aniline.
What is the SMILES notation for 2,4-dinitro-N-(4-phenylmethoxyphenyl)aniline?
The canonical SMILES for 2,4-dinitro-N-(4-phenylmethoxyphenyl)aniline is O=[N+]([O-])c1ccc(Nc2ccc(OCc3ccccc3)cc2)c([N+](=O)[O-])c1.
What is the InChIKey of 2,4-dinitro-N-(4-phenylmethoxyphenyl)aniline?
The InChIKey is NZIMHEUXLHQEAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N3O5/c23-21(24)16-8-11-18(19(12-16)22(25)26)20-15-6-9-17(10-7-15)27-13-14-4-2-1-3-5-14/h1-12,20H,13H2.
What are the key properties of 2,4-dinitro-N-(4-phenylmethoxyphenyl)aniline?
2,4-dinitro-N-(4-phenylmethoxyphenyl)aniline has a molecular weight of 365.35 g/mol, XLogP of 4.83, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dinitro-N-(4-phenylmethoxyphenyl)aniline is sourced from PubChem (CID 4947500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).